N-[5-[acetyl(methyl)amino]-1-(3-amino-3-oxopropyl)benzimidazol-2-yl]-4-cyanobenzamide

C21H20N6O3 — CID 44589047

IUPACN-[5-[acetyl(methyl)amino]-1-(3-amino-3-oxopropyl)benzimidazol-2-yl]-4-cyanobenzamide
SMILESCC(=O)N(C)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIInChI=1S/C21H20N6O3/c1-13(28)26(2)16-7-8-18-17(11-16)24-21(27(18)10-9-19(23)29)25-20(30)15-5-3-14(12-22)4-6-15/h3-8,11H,9-10H2,1-2H3,(H2,23,29)(H,24,25,30)
InChIKeyCAHMXEROAVSIFN-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.02
Rot. Bonds6

About N-[5-[acetyl(methyl)amino]-1-(3-amino-3-oxopropyl)benzimidazol-2-yl]-4-cyanobenzamide

N-[5-[acetyl(methyl)amino]-1-(3-amino-3-oxopropyl)benzimidazol-2-yl]-4-cyanobenzamide (PubChem CID 44589047) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-[5-[acetyl(methyl)amino]-1-(3-amino-3-oxopropyl)benzimidazol-2-yl]-4-cyanobenzamide.

Molecular Properties

Compound NameN-[5-[acetyl(methyl)amino]-1-(3-amino-3-oxopropyl)benzimidazol-2-yl]-4-cyanobenzamide
PubChem CID44589047
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC NameN-[5-[acetyl(methyl)amino]-1-(3-amino-3-oxopropyl)benzimidazol-2-yl]-4-cyanobenzamide
SMILESCC(=O)N(C)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIInChI=1S/C21H20N6O3/c1-13(28)26(2)16-7-8-18-17(11-16)24-21(27(18)10-9-19(23)29)25-20(30)15-5-3-14(12-22)4-6-15/h3-8,11H,9-10H2,1-2H3,(H2,23,29)(H,24,25,30)
InChIKeyCAHMXEROAVSIFN-UHFFFAOYSA-N
XLogP2.02
TPSA134.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[acetyl(methyl)amino]-1-(3-amino-3-oxopropyl)benzimidazol-2-yl]-4-cyanobenzamide?
The IUPAC name of N-[5-[acetyl(methyl)amino]-1-(3-amino-3-oxopropyl)benzimidazol-2-yl]-4-cyanobenzamide (CID 44589047) is N-[5-[acetyl(methyl)amino]-1-(3-amino-3-oxopropyl)benzimidazol-2-yl]-4-cyanobenzamide.
What is the SMILES notation for N-[5-[acetyl(methyl)amino]-1-(3-amino-3-oxopropyl)benzimidazol-2-yl]-4-cyanobenzamide?
The canonical SMILES for N-[5-[acetyl(methyl)amino]-1-(3-amino-3-oxopropyl)benzimidazol-2-yl]-4-cyanobenzamide is CC(=O)N(C)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O.
What is the InChIKey of N-[5-[acetyl(methyl)amino]-1-(3-amino-3-oxopropyl)benzimidazol-2-yl]-4-cyanobenzamide?
The InChIKey is CAHMXEROAVSIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-13(28)26(2)16-7-8-18-17(11-16)24-21(27(18)10-9-19(23)29)25-20(30)15-5-3-14(12-22)4-6-15/h3-8,11H,9-10H2,1-2H3,(H2,23,29)(H,24,25,30).
What are the key properties of N-[5-[acetyl(methyl)amino]-1-(3-amino-3-oxopropyl)benzimidazol-2-yl]-4-cyanobenzamide?
N-[5-[acetyl(methyl)amino]-1-(3-amino-3-oxopropyl)benzimidazol-2-yl]-4-cyanobenzamide has a molecular weight of 404.43 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[acetyl(methyl)amino]-1-(3-amino-3-oxopropyl)benzimidazol-2-yl]-4-cyanobenzamide is sourced from PubChem (CID 44589047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).