4-[(3-carbamoyl-5-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid

C16H21N3O4 — CID 122094809

IUPAC4-[(3-carbamoyl-5-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCc1cc(NC(=O)NC2CCC(C(=O)O)CC2)cc(C(N)=O)c1
InChIInChI=1S/C16H21N3O4/c1-9-6-11(14(17)20)8-13(7-9)19-16(23)18-12-4-2-10(3-5-12)15(21)22/h6-8,10,12H,2-5H2,1H3,(H2,17,20)(H,21,22)(H2,18,19,23)
InChIKeySNHRSJZMSRWCEC-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.86
Rot. Bonds4

About 4-[(3-carbamoyl-5-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid

4-[(3-carbamoyl-5-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122094809) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 4-[(3-carbamoyl-5-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-carbamoyl-5-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122094809
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name4-[(3-carbamoyl-5-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCc1cc(NC(=O)NC2CCC(C(=O)O)CC2)cc(C(N)=O)c1
InChIInChI=1S/C16H21N3O4/c1-9-6-11(14(17)20)8-13(7-9)19-16(23)18-12-4-2-10(3-5-12)15(21)22/h6-8,10,12H,2-5H2,1H3,(H2,17,20)(H,21,22)(H2,18,19,23)
InChIKeySNHRSJZMSRWCEC-UHFFFAOYSA-N
XLogP1.86
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-carbamoyl-3-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122079465
cis-(1R,3S)-3-[(3-carbamoylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106320365
4-[(3,5-dimethoxy-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122094174
4-[(2-methylpyrimidin-5-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122079348
4-[(4-ethoxycarbonylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122076103
1-cyclopropyl-3-(3-methylphenyl)urea
CID 841579
4-[(2-methyl-4-pyridinyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122088413
4-[(3-methoxy-2,5-dimethylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122091843
4-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61183412
4-[(3-methoxyphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61190108
4-[(3-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 107368708
4-[(3-chloro-5-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 81323289

Frequently Asked Questions

What is the IUPAC name of 4-[(3-carbamoyl-5-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3-carbamoyl-5-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid (CID 122094809) is 4-[(3-carbamoyl-5-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-carbamoyl-5-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3-carbamoyl-5-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid is Cc1cc(NC(=O)NC2CCC(C(=O)O)CC2)cc(C(N)=O)c1.
What is the InChIKey of 4-[(3-carbamoyl-5-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is SNHRSJZMSRWCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-9-6-11(14(17)20)8-13(7-9)19-16(23)18-12-4-2-10(3-5-12)15(21)22/h6-8,10,12H,2-5H2,1H3,(H2,17,20)(H,21,22)(H2,18,19,23).
What are the key properties of 4-[(3-carbamoyl-5-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
4-[(3-carbamoyl-5-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 1.86, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-carbamoyl-5-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122094809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).