N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-(pyridin-2-ylcarbamoylamino)benzamide

C21H24N6O3 — CID 18186667

IUPACN-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-(pyridin-2-ylcarbamoylamino)benzamide
SMILESCC(C)CC(NC(=O)c1cccc(NC(=O)Nc2ccccn2)c1)C(=O)NCC#N
InChIInChI=1S/C21H24N6O3/c1-14(2)12-17(20(29)24-11-9-22)26-19(28)15-6-5-7-16(13-15)25-21(30)27-18-8-3-4-10-23-18/h3-8,10,13-14,17H,11-12H2,1-2H3,(H,24,29)(H,26,28)(H2,23,25,27,30)
InChIKeyKOUXXQSBRWTPSF-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.51
Rot. Bonds8

About N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-(pyridin-2-ylcarbamoylamino)benzamide

N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-(pyridin-2-ylcarbamoylamino)benzamide (PubChem CID 18186667) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-(pyridin-2-ylcarbamoylamino)benzamide.

Molecular Properties

Compound NameN-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-(pyridin-2-ylcarbamoylamino)benzamide
PubChem CID18186667
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC NameN-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-(pyridin-2-ylcarbamoylamino)benzamide
SMILESCC(C)CC(NC(=O)c1cccc(NC(=O)Nc2ccccn2)c1)C(=O)NCC#N
InChIInChI=1S/C21H24N6O3/c1-14(2)12-17(20(29)24-11-9-22)26-19(28)15-6-5-7-16(13-15)25-21(30)27-18-8-3-4-10-23-18/h3-8,10,13-14,17H,11-12H2,1-2H3,(H,24,29)(H,26,28)(H2,23,25,27,30)
InChIKeyKOUXXQSBRWTPSF-UHFFFAOYSA-N
XLogP2.51
TPSA136.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(aminomethyl)-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 85049886
(2R)-4-methyl-2-[[3-(propan-2-ylcarbamoylamino)benzoyl]amino]pentanoic acid
CID 119364531
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxybenzamide
CID 18186637
4-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 57003366
2-benzamido-4-methylpentanoic acid;platinum(4+);2-pyridin-2-ylpyridine;hydrate
CID 51041763
methyl N-[3-[(2R)-2-cyano-3-oxo-3-(pyridin-2-ylamino)propanoyl]phenyl]carbamate
CID 98142120
3-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoylamino]-N-pyridin-2-ylbenzamide
CID 95144985
N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]benzamide
CID 970701
N-[(2R)-3-methyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]benzamide
CID 970702
3-(carbamoylamino)-N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 87953139
3-N-[(1S)-1-phenylethyl]-1-N-pyridin-2-ylbenzene-1,3-dicarboxamide
CID 10958899
N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1H-indole-5-carboxamide
CID 59878895

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-(pyridin-2-ylcarbamoylamino)benzamide?
The IUPAC name of N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-(pyridin-2-ylcarbamoylamino)benzamide (CID 18186667) is N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-(pyridin-2-ylcarbamoylamino)benzamide.
What is the SMILES notation for N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-(pyridin-2-ylcarbamoylamino)benzamide?
The canonical SMILES for N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-(pyridin-2-ylcarbamoylamino)benzamide is CC(C)CC(NC(=O)c1cccc(NC(=O)Nc2ccccn2)c1)C(=O)NCC#N.
What is the InChIKey of N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-(pyridin-2-ylcarbamoylamino)benzamide?
The InChIKey is KOUXXQSBRWTPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-14(2)12-17(20(29)24-11-9-22)26-19(28)15-6-5-7-16(13-15)25-21(30)27-18-8-3-4-10-23-18/h3-8,10,13-14,17H,11-12H2,1-2H3,(H,24,29)(H,26,28)(H2,23,25,27,30).
What are the key properties of N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-(pyridin-2-ylcarbamoylamino)benzamide?
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-(pyridin-2-ylcarbamoylamino)benzamide has a molecular weight of 408.46 g/mol, XLogP of 2.51, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-3-(pyridin-2-ylcarbamoylamino)benzamide is sourced from PubChem (CID 18186667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).