3-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-phenylbenzoic acid

C21H22N2O3 — CID 87957847

IUPAC3-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-phenylbenzoic acid
SMILESCC(C)CC(C(=O)N(C)C#N)c1cc(C(=O)O)ccc1-c1ccccc1
InChIInChI=1S/C21H22N2O3/c1-14(2)11-19(20(24)23(3)13-22)18-12-16(21(25)26)9-10-17(18)15-7-5-4-6-8-15/h4-10,12,14,19H,11H2,1-3H3,(H,25,26)
InChIKeyYKSHUIRMHHPVTJ-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.12
Rot. Bonds6

About 3-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-phenylbenzoic acid

3-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-phenylbenzoic acid (PubChem CID 87957847) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-phenylbenzoic acid.

Molecular Properties

Compound Name3-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-phenylbenzoic acid
PubChem CID87957847
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name3-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-phenylbenzoic acid
SMILESCC(C)CC(C(=O)N(C)C#N)c1cc(C(=O)O)ccc1-c1ccccc1
InChIInChI=1S/C21H22N2O3/c1-14(2)11-19(20(24)23(3)13-22)18-12-16(21(25)26)9-10-17(18)15-7-5-4-6-8-15/h4-10,12,14,19H,11H2,1-3H3,(H,25,26)
InChIKeyYKSHUIRMHHPVTJ-UHFFFAOYSA-N
XLogP4.12
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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
methyl-[methyl-[4-methyl-2-[4-(4-phenylphenyl)phenyl]pentanoyl]amino]cyanamide
CID 71813528
methyl-[methyl-[4-methyl-2-(4-phenylphenyl)pentanoyl]amino]cyanamide
CID 71813364
3-chloro-N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2,6-dichlorophenyl)benzamide
CID 87912969
3-(2-methylpropanoyl)-4-phenylbenzoic acid
CID 174547928
N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3,5-bis(furan-2-yl)benzamide
CID 87913003
4-[2-(1-hydroxyethyl)phenyl]benzoic acid
CID 152687080
benzyl 3-(1-acetyloxyethyl)-4-phenylbenzoate
CID 151499704
3-benzoyloxy-4-phenylbenzoic acid
CID 19859975
4-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]benzoic acid
CID 104698691
N-[1-[cyano(methyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]-2-phenylbenzamide
CID 87994937

Frequently Asked Questions

What is the IUPAC name of 3-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-phenylbenzoic acid?
The IUPAC name of 3-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-phenylbenzoic acid (CID 87957847) is 3-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-phenylbenzoic acid.
What is the SMILES notation for 3-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-phenylbenzoic acid?
The canonical SMILES for 3-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-phenylbenzoic acid is CC(C)CC(C(=O)N(C)C#N)c1cc(C(=O)O)ccc1-c1ccccc1.
What is the InChIKey of 3-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-phenylbenzoic acid?
The InChIKey is YKSHUIRMHHPVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-14(2)11-19(20(24)23(3)13-22)18-12-16(21(25)26)9-10-17(18)15-7-5-4-6-8-15/h4-10,12,14,19H,11H2,1-3H3,(H,25,26).
What are the key properties of 3-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-phenylbenzoic acid?
3-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-phenylbenzoic acid has a molecular weight of 350.42 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-phenylbenzoic acid is sourced from PubChem (CID 87957847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).