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

C17H24N2O5 — CID 122094174

IUPAC4-[(3,5-dimethoxy-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCOc1cc(NC(=O)NC2CCC(C(=O)O)CC2)cc(OC)c1C
InChIInChI=1S/C17H24N2O5/c1-10-14(23-2)8-13(9-15(10)24-3)19-17(22)18-12-6-4-11(5-7-12)16(20)21/h8-9,11-12H,4-7H2,1-3H3,(H,20,21)(H2,18,19,22)
InChIKeyQGZYMBGFFHYFNP-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.78
Rot. Bonds5

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

4-[(3,5-dimethoxy-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122094174) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is 4-[(3,5-dimethoxy-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3,5-dimethoxy-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122094174
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name4-[(3,5-dimethoxy-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCOc1cc(NC(=O)NC2CCC(C(=O)O)CC2)cc(OC)c1C
InChIInChI=1S/C17H24N2O5/c1-10-14(23-2)8-13(9-15(10)24-3)19-17(22)18-12-6-4-11(5-7-12)16(20)21/h8-9,11-12H,4-7H2,1-3H3,(H,20,21)(H2,18,19,22)
InChIKeyQGZYMBGFFHYFNP-UHFFFAOYSA-N
XLogP2.78
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-methoxy-2,5-dimethylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122091843
4-[[3-methoxy-4-(3-methoxypropoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122093253
4-[(3-methoxyphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61190108
4-[(3-carbamoyl-5-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122094809
cis-(1R,3S)-3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106319304
4-[(2-methylpyrimidin-5-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122079348
4-[(4-carbamoyl-3-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122079465
4-[(2-methyl-4-pyridinyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122088413
cis-(1R,3S)-3-[(2-methoxy-5-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106324088
4-[(3-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 107368708
4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122077420
4-[(4-ethoxycarbonylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122076103

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethoxy-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3,5-dimethoxy-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid (CID 122094174) is 4-[(3,5-dimethoxy-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3,5-dimethoxy-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3,5-dimethoxy-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid is COc1cc(NC(=O)NC2CCC(C(=O)O)CC2)cc(OC)c1C.
What is the InChIKey of 4-[(3,5-dimethoxy-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is QGZYMBGFFHYFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-10-14(23-2)8-13(9-15(10)24-3)19-17(22)18-12-6-4-11(5-7-12)16(20)21/h8-9,11-12H,4-7H2,1-3H3,(H,20,21)(H2,18,19,22).
What are the key properties of 4-[(3,5-dimethoxy-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
4-[(3,5-dimethoxy-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 336.39 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethoxy-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122094174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).