2-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid

C20H27N3O5 — CID 5130314

IUPAC2-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(NC(=O)CCC(=O)NNC(=O)C2CCCCC2C(=O)O)cc1C
InChIInChI=1S/C20H27N3O5/c1-12-7-8-14(11-13(12)2)21-17(24)9-10-18(25)22-23-19(26)15-5-3-4-6-16(15)20(27)28/h7-8,11,15-16H,3-6,9-10H2,1-2H3,(H,21,24)(H,22,25)(H,23,26)(H,27,28)
InChIKeyINHXCGVEXPROFI-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.06
Rot. Bonds6

About 2-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid

2-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 5130314) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID5130314
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name2-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(NC(=O)CCC(=O)NNC(=O)C2CCCCC2C(=O)O)cc1C
InChIInChI=1S/C20H27N3O5/c1-12-7-8-14(11-13(12)2)21-17(24)9-10-18(25)22-23-19(26)15-5-3-4-6-16(15)20(27)28/h7-8,11,15-16H,3-6,9-10H2,1-2H3,(H,21,24)(H,22,25)(H,23,26)(H,27,28)
InChIKeyINHXCGVEXPROFI-UHFFFAOYSA-N
XLogP2.06
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,2R)-2-[[(4-anilino-4-oxobutanoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 11839040
4-[2-(cyclohexylcarbamoyl)hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
CID 4981107
N-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]cyclohexanecarboxamide
CID 4507766
trans-(1R,2R)-2-[[[4-(butanoylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 6547883
trans-(1S,2S)-2-[[4-(butanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 26257020
2-[(3-chloro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2856466
N-(3,4-dimethylphenyl)-4-[2-[2-(2-methylphenyl)acetyl]hydrazinyl]-4-oxobutanamide
CID 26163627
N-(3,4-dimethylphenyl)-4-oxo-4-[2-(phenylcarbamoyl)hydrazinyl]butanamide
CID 2377822
trans-(1S,2S)-2-[[3-methyl-4-[(2-phenylacetyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1314073
trans-(1R,2R)-2-[[(2-phenylacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 6545228
2-[[4-(3-phenylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 17233524
N-(3,4-dimethylphenyl)-3-(4-methylpiperidin-1-ium-1-yl)propanamide
CID 4742128

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid (CID 5130314) is 2-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid is Cc1ccc(NC(=O)CCC(=O)NNC(=O)C2CCCCC2C(=O)O)cc1C.
What is the InChIKey of 2-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is INHXCGVEXPROFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-12-7-8-14(11-13(12)2)21-17(24)9-10-18(25)22-23-19(26)15-5-3-4-6-16(15)20(27)28/h7-8,11,15-16H,3-6,9-10H2,1-2H3,(H,21,24)(H,22,25)(H,23,26)(H,27,28).
What are the key properties of 2-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid?
2-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 389.45 g/mol, XLogP of 2.06, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 5130314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).