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

C22H22N6O3 — CID 44589048

IUPACN-[1-(3-amino-3-oxopropyl)-5-[methyl(propanoyl)amino]benzimidazol-2-yl]-4-cyanobenzamide
SMILESCCC(=O)N(C)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIInChI=1S/C22H22N6O3/c1-3-20(30)27(2)16-8-9-18-17(12-16)25-22(28(18)11-10-19(24)29)26-21(31)15-6-4-14(13-23)5-7-15/h4-9,12H,3,10-11H2,1-2H3,(H2,24,29)(H,25,26,31)
InChIKeyZXLRTBDKXFEQPG-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.41
Rot. Bonds7

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

N-[1-(3-amino-3-oxopropyl)-5-[methyl(propanoyl)amino]benzimidazol-2-yl]-4-cyanobenzamide (PubChem CID 44589048) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[methyl(propanoyl)amino]benzimidazol-2-yl]-4-cyanobenzamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-oxopropyl)-5-[methyl(propanoyl)amino]benzimidazol-2-yl]-4-cyanobenzamide
PubChem CID44589048
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC NameN-[1-(3-amino-3-oxopropyl)-5-[methyl(propanoyl)amino]benzimidazol-2-yl]-4-cyanobenzamide
SMILESCCC(=O)N(C)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIInChI=1S/C22H22N6O3/c1-3-20(30)27(2)16-8-9-18-17(12-16)25-22(28(18)11-10-19(24)29)26-21(31)15-6-4-14(13-23)5-7-15/h4-9,12H,3,10-11H2,1-2H3,(H2,24,29)(H,25,26,31)
InChIKeyZXLRTBDKXFEQPG-UHFFFAOYSA-N
XLogP2.41
TPSA134.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[methyl(propanoyl)amino]benzimidazol-2-yl]-4-cyanobenzamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[methyl(propanoyl)amino]benzimidazol-2-yl]-4-cyanobenzamide (CID 44589048) is N-[1-(3-amino-3-oxopropyl)-5-[methyl(propanoyl)amino]benzimidazol-2-yl]-4-cyanobenzamide.
What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-[methyl(propanoyl)amino]benzimidazol-2-yl]-4-cyanobenzamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[methyl(propanoyl)amino]benzimidazol-2-yl]-4-cyanobenzamide is CCC(=O)N(C)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O.
What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-[methyl(propanoyl)amino]benzimidazol-2-yl]-4-cyanobenzamide?
The InChIKey is ZXLRTBDKXFEQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-3-20(30)27(2)16-8-9-18-17(12-16)25-22(28(18)11-10-19(24)29)26-21(31)15-6-4-14(13-23)5-7-15/h4-9,12H,3,10-11H2,1-2H3,(H2,24,29)(H,25,26,31).
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[methyl(propanoyl)amino]benzimidazol-2-yl]-4-cyanobenzamide?
N-[1-(3-amino-3-oxopropyl)-5-[methyl(propanoyl)amino]benzimidazol-2-yl]-4-cyanobenzamide has a molecular weight of 418.46 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-amino-3-oxopropyl)-5-[methyl(propanoyl)amino]benzimidazol-2-yl]-4-cyanobenzamide is sourced from PubChem (CID 44589048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).