1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(2,4-dimethoxyphenyl)-1-(2-phenylethyl)urea

C37H42N4O4 — CID 3254319

IUPAC1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(2,4-dimethoxyphenyl)-1-(2-phenylethyl)urea
SMILESCOc1ccc(NC(=O)N(CCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)CCc2ccccc2)c(OC)c1
InChIInChI=1S/C37H42N4O4/c1-44-32-18-19-33(34(28-32)45-2)38-37(43)41(22-20-29-12-6-3-7-13-29)23-21-35(42)39-24-26-40(27-25-39)36(30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-19,28,36H,20-27H2,1-2H3,(H,38,43)
InChIKeyPUAXCVOTLSWIBT-UHFFFAOYSA-N
MW606.77 g/mol
LogP6.10
Rot. Bonds12

About 1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(2,4-dimethoxyphenyl)-1-(2-phenylethyl)urea

1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(2,4-dimethoxyphenyl)-1-(2-phenylethyl)urea (PubChem CID 3254319) has the molecular formula C37H42N4O4 and a molecular weight of 606.77 g/mol. Its IUPAC name is 1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(2,4-dimethoxyphenyl)-1-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(2,4-dimethoxyphenyl)-1-(2-phenylethyl)urea
PubChem CID3254319
Molecular FormulaC37H42N4O4
Molecular Weight606.77 g/mol
Exact Mass606.32
IUPAC Name1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(2,4-dimethoxyphenyl)-1-(2-phenylethyl)urea
SMILESCOc1ccc(NC(=O)N(CCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)CCc2ccccc2)c(OC)c1
InChIInChI=1S/C37H42N4O4/c1-44-32-18-19-33(34(28-32)45-2)38-37(43)41(22-20-29-12-6-3-7-13-29)23-21-35(42)39-24-26-40(27-25-39)36(30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-19,28,36H,20-27H2,1-2H3,(H,38,43)
InChIKeyPUAXCVOTLSWIBT-UHFFFAOYSA-N
XLogP6.10
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(2,4-dimethoxyphenyl)-1-(2-phenylethyl)urea with MolForge

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Related Compounds

N-(2,4-dimethoxyphenyl)-6-methyl-3,4-dihydro-2H-quinoline-1-carboxamide
CID 2211212
1-(2,4-Dimethoxyphenyl)-3-(4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)urea
CID 16041090
N-(2,4-Dimethoxyphenyl)-3,4-dihydro-2(1H)-isoquinolinecarboxamide
CID 4988046
N-(2,4-dimethoxyphenyl)-4-(diphenylmethyl)piperazine-1-carbothioamide
CID 1075975
3-(4-benzylpiperazin-1-yl)-N-(2,4-dimethoxyphenyl)propanamide
CID 2901762
N-cyclohexyl-N'-(2,4-dimethoxyphenyl)-N-(1-isopropylpiperidin-4-yl)urea
CID 3238070
1-(1-Benzylpiperidin-4-yl)-3-(2,4-dimethoxyphenyl)urea
CID 6465840
N-(2,4-dimethoxyphenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 12741855
N-(4-{2-[(2,4-dimethoxyphenyl)amino]-2-oxoethyl}phenyl)-2,3,4,5-tetrahydro-1H-1-benzazepine-1-carboxamide
CID 16026089
(S)-2-{3-[4-(3,5-Dimethoxy-benzyloxy)-phenyl]-ureido}-N-(3-morpholin-4-yl-propyl)-3-phenyl-propionamide
CID 44390535
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenylphenyl)piperazine-1-carboxamide
CID 44403101
1-(2,4-Dimethoxyphenyl)-3-(diphenylmethyl)urea
CID 24819711

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(2,4-dimethoxyphenyl)-1-(2-phenylethyl)urea?
The IUPAC name of 1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(2,4-dimethoxyphenyl)-1-(2-phenylethyl)urea (CID 3254319) is 1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(2,4-dimethoxyphenyl)-1-(2-phenylethyl)urea.
What is the SMILES notation for 1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(2,4-dimethoxyphenyl)-1-(2-phenylethyl)urea?
The canonical SMILES for 1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(2,4-dimethoxyphenyl)-1-(2-phenylethyl)urea is COc1ccc(NC(=O)N(CCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)CCc2ccccc2)c(OC)c1.
What is the InChIKey of 1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(2,4-dimethoxyphenyl)-1-(2-phenylethyl)urea?
The InChIKey is PUAXCVOTLSWIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4O4/c1-44-32-18-19-33(34(28-32)45-2)38-37(43)41(22-20-29-12-6-3-7-13-29)23-21-35(42)39-24-26-40(27-25-39)36(30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-19,28,36H,20-27H2,1-2H3,(H,38,43).
What are the key properties of 1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(2,4-dimethoxyphenyl)-1-(2-phenylethyl)urea?
1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(2,4-dimethoxyphenyl)-1-(2-phenylethyl)urea has a molecular weight of 606.77 g/mol, XLogP of 6.10, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(2,4-dimethoxyphenyl)-1-(2-phenylethyl)urea is sourced from PubChem (CID 3254319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).