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

C24H24N6O3 — CID 44588583

IUPACN-[1-(3-amino-3-oxopropyl)-5-[cyclobutanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-cyanobenzamide
SMILESCN(C(=O)C1CCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIInChI=1S/C24H24N6O3/c1-29(23(33)17-3-2-4-17)18-9-10-20-19(13-18)27-24(30(20)12-11-21(26)31)28-22(32)16-7-5-15(14-25)6-8-16/h5-10,13,17H,2-4,11-12H2,1H3,(H2,26,31)(H,27,28,32)
InChIKeyRNVDXMYKDOKZJA-UHFFFAOYSA-N
MW444.50 g/mol
LogP2.80
Rot. Bonds7

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

N-[1-(3-amino-3-oxopropyl)-5-[cyclobutanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-cyanobenzamide (PubChem CID 44588583) has the molecular formula C24H24N6O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[cyclobutanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-cyanobenzamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-oxopropyl)-5-[cyclobutanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-cyanobenzamide
PubChem CID44588583
Molecular FormulaC24H24N6O3
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC NameN-[1-(3-amino-3-oxopropyl)-5-[cyclobutanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-cyanobenzamide
SMILESCN(C(=O)C1CCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIInChI=1S/C24H24N6O3/c1-29(23(33)17-3-2-4-17)18-9-10-20-19(13-18)27-24(30(20)12-11-21(26)31)28-22(32)16-7-5-15(14-25)6-8-16/h5-10,13,17H,2-4,11-12H2,1H3,(H2,26,31)(H,27,28,32)
InChIKeyRNVDXMYKDOKZJA-UHFFFAOYSA-N
XLogP2.80
TPSA134.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 52.80
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-[cyclobutanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-cyanobenzamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[cyclobutanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-cyanobenzamide (CID 44588583) is N-[1-(3-amino-3-oxopropyl)-5-[cyclobutanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-cyanobenzamide.
What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-[cyclobutanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-cyanobenzamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[cyclobutanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-cyanobenzamide is CN(C(=O)C1CCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O.
What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-[cyclobutanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-cyanobenzamide?
The InChIKey is RNVDXMYKDOKZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3/c1-29(23(33)17-3-2-4-17)18-9-10-20-19(13-18)27-24(30(20)12-11-21(26)31)28-22(32)16-7-5-15(14-25)6-8-16/h5-10,13,17H,2-4,11-12H2,1H3,(H2,26,31)(H,27,28,32).
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[cyclobutanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-cyanobenzamide?
N-[1-(3-amino-3-oxopropyl)-5-[cyclobutanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-cyanobenzamide has a molecular weight of 444.50 g/mol, XLogP of 2.80, 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-[cyclobutanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-cyanobenzamide is sourced from PubChem (CID 44588583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).