(Z)-N-[[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide

C25H30N4O2 — CID 16970879

IUPAC(Z)-N-[[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
SMILESCC(C)N(C(=O)Cn1c(CNC(=O)/C=C\c2ccccc2)nc2ccccc21)C(C)C
InChIInChI=1S/C25H30N4O2/c1-18(2)29(19(3)4)25(31)17-28-22-13-9-8-12-21(22)27-23(28)16-26-24(30)15-14-20-10-6-5-7-11-20/h5-15,18-19H,16-17H2,1-4H3,(H,26,30)/b15-14-
InChIKeyCAGKPOCTAZXQRD-PFONDFGASA-N
MW418.54 g/mol
LogP4.01
Rot. Bonds8

About (Z)-N-[[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide

(Z)-N-[[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide (PubChem CID 16970879) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is (Z)-N-[[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
PubChem CID16970879
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name(Z)-N-[[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
SMILESCC(C)N(C(=O)Cn1c(CNC(=O)/C=C\c2ccccc2)nc2ccccc21)C(C)C
InChIInChI=1S/C25H30N4O2/c1-18(2)29(19(3)4)25(31)17-28-22-13-9-8-12-21(22)27-23(28)16-26-24(30)15-14-20-10-6-5-7-11-20/h5-15,18-19H,16-17H2,1-4H3,(H,26,30)/b15-14-
InChIKeyCAGKPOCTAZXQRD-PFONDFGASA-N
XLogP4.01
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
CID 16970750
(Z)-N-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
CID 16970757
(Z)-N-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
CID 16970891
(Z)-3-phenyl-N-[[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]methyl]prop-2-enamide
CID 16970796
N-[[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]cyclopropanecarboxamide
CID 16969907
(Z)-N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 16986216
2-(2-ethylbenzimidazol-1-yl)-N,N-di(propan-2-yl)acetamide
CID 16996472
(Z)-N-[[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
CID 16970787
(Z)-3-phenyl-N-[[1-(1-phenylethyl)benzimidazol-2-yl]methyl]prop-2-enamide
CID 16970769
(Z)-N-[3-[1-[2-(N-methylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 16986199
4-chloro-N-[[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]benzamide
CID 17009109
N-[[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]-2-fluorobenzamide
CID 17007857

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide?
The IUPAC name of (Z)-N-[[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide (CID 16970879) is (Z)-N-[[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (Z)-N-[[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide?
The canonical SMILES for (Z)-N-[[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide is CC(C)N(C(=O)Cn1c(CNC(=O)/C=C\c2ccccc2)nc2ccccc21)C(C)C.
What is the InChIKey of (Z)-N-[[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide?
The InChIKey is CAGKPOCTAZXQRD-PFONDFGASA-N. The full InChI is InChI=1S/C25H30N4O2/c1-18(2)29(19(3)4)25(31)17-28-22-13-9-8-12-21(22)27-23(28)16-26-24(30)15-14-20-10-6-5-7-11-20/h5-15,18-19H,16-17H2,1-4H3,(H,26,30)/b15-14-.
What are the key properties of (Z)-N-[[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide?
(Z)-N-[[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide has a molecular weight of 418.54 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 16970879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).