3-(carbamoylamino)-N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]benzamide

C16H21N5O3 — CID 87953139

IUPAC3-(carbamoylamino)-N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]benzamide
SMILESCC(C)CC(NC(=O)c1cccc(NC(N)=O)c1)C(=O)N(C)C#N
InChIInChI=1S/C16H21N5O3/c1-10(2)7-13(15(23)21(3)9-17)20-14(22)11-5-4-6-12(8-11)19-16(18)24/h4-6,8,10,13H,7H2,1-3H3,(H,20,22)(H3,18,19,24)
InChIKeyJZQVZZBZHMUIQV-UHFFFAOYSA-N
MW331.38 g/mol
LogP1.26
Rot. Bonds6

About 3-(carbamoylamino)-N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]benzamide

3-(carbamoylamino)-N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 87953139) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 3-(carbamoylamino)-N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound Name3-(carbamoylamino)-N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]benzamide
PubChem CID87953139
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name3-(carbamoylamino)-N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]benzamide
SMILESCC(C)CC(NC(=O)c1cccc(NC(N)=O)c1)C(=O)N(C)C#N
InChIInChI=1S/C16H21N5O3/c1-10(2)7-13(15(23)21(3)9-17)20-14(22)11-5-4-6-12(8-11)19-16(18)24/h4-6,8,10,13H,7H2,1-3H3,(H,20,22)(H3,18,19,24)
InChIKeyJZQVZZBZHMUIQV-UHFFFAOYSA-N
XLogP1.26
TPSA128.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-(furan-2-ylmethylcarbamoylamino)benzamide
CID 87953602
N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-(pyridin-3-ylsulfonylamino)benzamide
CID 54138121
3-chloro-N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2,6-dichlorophenyl)benzamide
CID 87912969
3-bromo-N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 71551040
N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3,5-bis(furan-2-yl)benzamide
CID 87913003
N-[(2R)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1H-pyridine-2-carboxamide
CID 90820866
N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzamide
CID 87953624
(2R)-4-methyl-2-[[3-(propan-2-ylcarbamoylamino)benzoyl]amino]pentanoic acid
CID 119364531
(2R)-2-[(3-carbamoylbenzoyl)amino]-4-methylpentanoic acid
CID 78975452
N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(4-pyridin-4-ylpiperazin-1-yl)benzamide
CID 22893090
3-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzoic acid
CID 87912937
3,5-dichloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid
CID 87913014

Frequently Asked Questions

What is the IUPAC name of 3-(carbamoylamino)-N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]benzamide?
The IUPAC name of 3-(carbamoylamino)-N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]benzamide (CID 87953139) is 3-(carbamoylamino)-N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for 3-(carbamoylamino)-N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]benzamide?
The canonical SMILES for 3-(carbamoylamino)-N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]benzamide is CC(C)CC(NC(=O)c1cccc(NC(N)=O)c1)C(=O)N(C)C#N.
What is the InChIKey of 3-(carbamoylamino)-N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]benzamide?
The InChIKey is JZQVZZBZHMUIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-10(2)7-13(15(23)21(3)9-17)20-14(22)11-5-4-6-12(8-11)19-16(18)24/h4-6,8,10,13H,7H2,1-3H3,(H,20,22)(H3,18,19,24).
What are the key properties of 3-(carbamoylamino)-N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]benzamide?
3-(carbamoylamino)-N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 331.38 g/mol, XLogP of 1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamoylamino)-N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 87953139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).