4-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide

C15H20N4O2 — CID 57003366

IUPAC4-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
SMILESCC(C)CC(NC(=O)c1ccc(N)cc1)C(=O)NCC#N
InChIInChI=1S/C15H20N4O2/c1-10(2)9-13(15(21)18-8-7-16)19-14(20)11-3-5-12(17)6-4-11/h3-6,10,13H,8-9,17H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyOJPFWONQJWTJTI-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.05
Rot. Bonds6

About 4-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide

4-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 57003366) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound Name4-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
PubChem CID57003366
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name4-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
SMILESCC(C)CC(NC(=O)c1ccc(N)cc1)C(=O)NCC#N
InChIInChI=1S/C15H20N4O2/c1-10(2)9-13(15(21)18-8-7-16)19-14(20)11-3-5-12(17)6-4-11/h3-6,10,13H,8-9,17H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyOJPFWONQJWTJTI-UHFFFAOYSA-N
XLogP1.05
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxybenzamide
CID 18186637
(2R)-2-[(4-aminobenzoyl)amino]-4-methylpentanoic acid
CID 78975427
1-N,4-N-bis[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]benzene-1,4-dicarboxamide
CID 132534144
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 87913020
N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 86605303
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 18186666
3-(aminomethyl)-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 85049886
N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1H-indole-5-carboxamide
CID 59878895
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[3-(dimethylamino)phenoxy]benzamide
CID 87952895
N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4-trifluorobenzamide
CID 127054399
5-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide
CID 86591127
2-[[(Z)-3-[(4-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846403

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide?
The IUPAC name of 4-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide (CID 57003366) is 4-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for 4-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide?
The canonical SMILES for 4-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide is CC(C)CC(NC(=O)c1ccc(N)cc1)C(=O)NCC#N.
What is the InChIKey of 4-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide?
The InChIKey is OJPFWONQJWTJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-10(2)9-13(15(21)18-8-7-16)19-14(20)11-3-5-12(17)6-4-11/h3-6,10,13H,8-9,17H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 4-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide?
4-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 288.35 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 57003366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).