N-(3-amino-3-oxopropyl)-2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]-3-phenylpropanamide

C25H24N6O2 — CID 71908167

IUPACN-(3-amino-3-oxopropyl)-2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]-3-phenylpropanamide
SMILESCc1cc(NC(Cc2ccccc2)C(=O)NCCC(N)=O)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C25H24N6O2/c1-16-13-23(31-21-10-6-5-9-19(21)30-24(31)18(16)15-26)29-20(14-17-7-3-2-4-8-17)25(33)28-12-11-22(27)32/h2-10,13,20,29H,11-12,14H2,1H3,(H2,27,32)(H,28,33)
InChIKeyRYCMGGMBMCMRAB-UHFFFAOYSA-N
MW440.51 g/mol
LogP2.68
Rot. Bonds8

About N-(3-amino-3-oxopropyl)-2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]-3-phenylpropanamide

N-(3-amino-3-oxopropyl)-2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]-3-phenylpropanamide (PubChem CID 71908167) has the molecular formula C25H24N6O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]-3-phenylpropanamide
PubChem CID71908167
Molecular FormulaC25H24N6O2
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC NameN-(3-amino-3-oxopropyl)-2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]-3-phenylpropanamide
SMILESCc1cc(NC(Cc2ccccc2)C(=O)NCCC(N)=O)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C25H24N6O2/c1-16-13-23(31-21-10-6-5-9-19(21)30-24(31)18(16)15-26)29-20(14-17-7-3-2-4-8-17)25(33)28-12-11-22(27)32/h2-10,13,20,29H,11-12,14H2,1H3,(H2,27,32)(H,28,33)
InChIKeyRYCMGGMBMCMRAB-UHFFFAOYSA-N
XLogP2.68
TPSA125.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[(2S)-1-hydroxybutan-2-yl]amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 95607769
3-methyl-1-(1-methylsulfanylpropan-2-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 133311885
4-[(1S)-1-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl]benzenesulfonamide
CID 146147986
1-(2-hydroxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 950637
2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl-dimethylazanium
CID 4086177
3-methyl-1-(pyridin-1-ium-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4745158
(2R)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methoxypropanamide
CID 94034200
1-[2-(diethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 689389
N-(3-amino-3-oxopropyl)-2-(4-cyano-2-nitroanilino)-3-phenylpropanamide
CID 71908166
(E)-3-[3-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]phenyl]prop-2-enoic acid
CID 6088996
3-methyl-1-(2-phenylethylsulfanyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4271577
1-(1-chloroethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 142668218

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]-3-phenylpropanamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]-3-phenylpropanamide (CID 71908167) is N-(3-amino-3-oxopropyl)-2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]-3-phenylpropanamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]-3-phenylpropanamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]-3-phenylpropanamide is Cc1cc(NC(Cc2ccccc2)C(=O)NCCC(N)=O)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of N-(3-amino-3-oxopropyl)-2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]-3-phenylpropanamide?
The InChIKey is RYCMGGMBMCMRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2/c1-16-13-23(31-21-10-6-5-9-19(21)30-24(31)18(16)15-26)29-20(14-17-7-3-2-4-8-17)25(33)28-12-11-22(27)32/h2-10,13,20,29H,11-12,14H2,1H3,(H2,27,32)(H,28,33).
What are the key properties of N-(3-amino-3-oxopropyl)-2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]-3-phenylpropanamide?
N-(3-amino-3-oxopropyl)-2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]-3-phenylpropanamide has a molecular weight of 440.51 g/mol, XLogP of 2.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]-3-phenylpropanamide is sourced from PubChem (CID 71908167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).