1-(4-bromo-3-ethylphenyl)-3-[(3-methoxyphenyl)methyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;1-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]imidazolidin-2-one;2-phenylaniline

C100H127BBrClN9O8PPd — CID 161043782

IUPAC1-(4-bromo-3-ethylphenyl)-3-[(3-methoxyphenyl)methyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;1-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]imidazolidin-2-one;2-phenylaniline
SMILESCC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CC(C)c1cc(C(C)C)c(-c2cccc(P(C3CCCCC3)C3CCCCC3)c2)c(C(C)C)c1.CCc1cc(N2CCN(Cc3cccc(OC)c3)C2=O)ccc1-c1cn[nH]c1.CCc1cc(N2CCN(Cc3cccc(OC)c3)C2=O)ccc1Br.Cl[Pd+].Nc1ccccc1-c1[c-]cccc1
InChIInChI=1S/C33H49P.C22H24N4O2.C19H21BrN2O2.C14H23BN2O4.C12H10N.ClH.Pd/c1-23(2)27-21-31(24(3)4)33(32(22-27)25(5)6)26-14-13-19-30(20-26)34(28-15-9-7-10-16-28)29-17-11-8-12-18-29;1-3-17-12-19(7-8-21(17)18-13-23-24-14-18)26-10-9-25(22(26)27)15-16-5-4-6-20(11-16)28-2;1-3-15-12-16(7-8-18(15)20)22-10-9-21(19(22)23)13-14-5-4-6-17(11-14)24-2;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;;/h13-14,19-25,28-29H,7-12,15-18H2,1-6H3;4-8,11-14H,3,9-10,15H2,1-2H3,(H,23,24);4-8,11-12H,3,9-10,13H2,1-2H3;8-9H,1-7H3;1-6,8-9H,13H2;1H;/q;;;;-1;;+2/p-1
InChIKeyNCSBHTLJHFGBHA-UHFFFAOYSA-M
MW1846.73 g/mol
LogP24.44
Rot. Bonds20

About 1-(4-bromo-3-ethylphenyl)-3-[(3-methoxyphenyl)methyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;1-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]imidazolidin-2-one;2-phenylaniline

1-(4-bromo-3-ethylphenyl)-3-[(3-methoxyphenyl)methyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;1-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]imidazolidin-2-one;2-phenylaniline (PubChem CID 161043782) has the molecular formula C100H127BBrClN9O8PPd and a molecular weight of 1846.73 g/mol. Its IUPAC name is 1-(4-bromo-3-ethylphenyl)-3-[(3-methoxyphenyl)methyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;1-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]imidazolidin-2-one;2-phenylaniline.

Molecular Properties

Compound Name1-(4-bromo-3-ethylphenyl)-3-[(3-methoxyphenyl)methyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;1-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]imidazolidin-2-one;2-phenylaniline
PubChem CID161043782
Molecular FormulaC100H127BBrClN9O8PPd
Molecular Weight1846.73 g/mol
Exact Mass1843.75
IUPAC Name1-(4-bromo-3-ethylphenyl)-3-[(3-methoxyphenyl)methyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;1-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]imidazolidin-2-one;2-phenylaniline
SMILESCC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CC(C)c1cc(C(C)C)c(-c2cccc(P(C3CCCCC3)C3CCCCC3)c2)c(C(C)C)c1.CCc1cc(N2CCN(Cc3cccc(OC)c3)C2=O)ccc1-c1cn[nH]c1.CCc1cc(N2CCN(Cc3cccc(OC)c3)C2=O)ccc1Br.Cl[Pd+].Nc1ccccc1-c1[c-]cccc1
InChIInChI=1S/C33H49P.C22H24N4O2.C19H21BrN2O2.C14H23BN2O4.C12H10N.ClH.Pd/c1-23(2)27-21-31(24(3)4)33(32(22-27)25(5)6)26-14-13-19-30(20-26)34(28-15-9-7-10-16-28)29-17-11-8-12-18-29;1-3-17-12-19(7-8-21(17)18-13-23-24-14-18)26-10-9-25(22(26)27)15-16-5-4-6-20(11-16)28-2;1-3-15-12-16(7-8-18(15)20)22-10-9-21(19(22)23)13-14-5-4-6-17(11-14)24-2;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;;/h13-14,19-25,28-29H,7-12,15-18H2,1-6H3;4-8,11-14H,3,9-10,15H2,1-2H3,(H,23,24);4-8,11-12H,3,9-10,13H2,1-2H3;8-9H,1-7H3;1-6,8-9H,13H2;1H;/q;;;;-1;;+2/p-1
InChIKeyNCSBHTLJHFGBHA-UHFFFAOYSA-M
XLogP24.44
TPSA182.84 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001846.73
LogP ≤ 524.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-(4-bromo-3-ethylphenyl)-3-[(3-methoxyphenyl)methyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;1-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]imidazolidin-2-one;2-phenylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-ethylphenyl)-3-[(3-methoxyphenyl)methyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;1-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]imidazolidin-2-one;2-phenylaniline?
The IUPAC name of 1-(4-bromo-3-ethylphenyl)-3-[(3-methoxyphenyl)methyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;1-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]imidazolidin-2-one;2-phenylaniline (CID 161043782) is 1-(4-bromo-3-ethylphenyl)-3-[(3-methoxyphenyl)methyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;1-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]imidazolidin-2-one;2-phenylaniline.
What is the SMILES notation for 1-(4-bromo-3-ethylphenyl)-3-[(3-methoxyphenyl)methyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;1-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]imidazolidin-2-one;2-phenylaniline?
The canonical SMILES for 1-(4-bromo-3-ethylphenyl)-3-[(3-methoxyphenyl)methyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;1-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]imidazolidin-2-one;2-phenylaniline is CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CC(C)c1cc(C(C)C)c(-c2cccc(P(C3CCCCC3)C3CCCCC3)c2)c(C(C)C)c1.CCc1cc(N2CCN(Cc3cccc(OC)c3)C2=O)ccc1-c1cn[nH]c1.CCc1cc(N2CCN(Cc3cccc(OC)c3)C2=O)ccc1Br.Cl[Pd+].Nc1ccccc1-c1[c-]cccc1.
What is the InChIKey of 1-(4-bromo-3-ethylphenyl)-3-[(3-methoxyphenyl)methyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;1-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]imidazolidin-2-one;2-phenylaniline?
The InChIKey is NCSBHTLJHFGBHA-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H49P.C22H24N4O2.C19H21BrN2O2.C14H23BN2O4.C12H10N.ClH.Pd/c1-23(2)27-21-31(24(3)4)33(32(22-27)25(5)6)26-14-13-19-30(20-26)34(28-15-9-7-10-16-28)29-17-11-8-12-18-29;1-3-17-12-19(7-8-21(17)18-13-23-24-14-18)26-10-9-25(22(26)27)15-16-5-4-6-20(11-16)28-2;1-3-15-12-16(7-8-18(15)20)22-10-9-21(19(22)23)13-14-5-4-6-17(11-14)24-2;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;;/h13-14,19-25,28-29H,7-12,15-18H2,1-6H3;4-8,11-14H,3,9-10,15H2,1-2H3,(H,23,24);4-8,11-12H,3,9-10,13H2,1-2H3;8-9H,1-7H3;1-6,8-9H,13H2;1H;/q;;;;-1;;+2/p-1.
What are the key properties of 1-(4-bromo-3-ethylphenyl)-3-[(3-methoxyphenyl)methyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;1-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]imidazolidin-2-one;2-phenylaniline?
1-(4-bromo-3-ethylphenyl)-3-[(3-methoxyphenyl)methyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;1-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]imidazolidin-2-one;2-phenylaniline has a molecular weight of 1846.73 g/mol, XLogP of 24.44, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-ethylphenyl)-3-[(3-methoxyphenyl)methyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;1-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]imidazolidin-2-one;2-phenylaniline is sourced from PubChem (CID 161043782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).