2-[4-[(3-methylcyclohexyl)carbamoylamino]phenyl]acetic acid

C16H22N2O3 — CID 61198195

IUPAC2-[4-[(3-methylcyclohexyl)carbamoylamino]phenyl]acetic acid
SMILESCC1CCCC(NC(=O)Nc2ccc(CC(=O)O)cc2)C1
InChIInChI=1S/C16H22N2O3/c1-11-3-2-4-14(9-11)18-16(21)17-13-7-5-12(6-8-13)10-15(19)20/h5-8,11,14H,2-4,9-10H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyLFSYVIPBJWSPBJ-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.01
Rot. Bonds4

About 2-[4-[(3-methylcyclohexyl)carbamoylamino]phenyl]acetic acid

2-[4-[(3-methylcyclohexyl)carbamoylamino]phenyl]acetic acid (PubChem CID 61198195) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[4-[(3-methylcyclohexyl)carbamoylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-methylcyclohexyl)carbamoylamino]phenyl]acetic acid
PubChem CID61198195
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[4-[(3-methylcyclohexyl)carbamoylamino]phenyl]acetic acid
SMILESCC1CCCC(NC(=O)Nc2ccc(CC(=O)O)cc2)C1
InChIInChI=1S/C16H22N2O3/c1-11-3-2-4-14(9-11)18-16(21)17-13-7-5-12(6-8-13)10-15(19)20/h5-8,11,14H,2-4,9-10H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyLFSYVIPBJWSPBJ-UHFFFAOYSA-N
XLogP3.01
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R,3R)-3-methylcyclohexyl]-3-phenylurea
CID 41098100
1-(4-chlorophenyl)-3-(3-methylcyclohexyl)urea
CID 3710204
2-[2-[[(1S,3S)-3-methylcyclohexyl]carbamoylamino]phenyl]acetamide
CID 94060517
1-(4-chlorophenyl)-3-[3-[(4-chlorophenyl)carbamoylamino]cyclohexyl]urea
CID 11026212
2-[(3-methylcyclohexyl)carbamoylamino]acetic acid
CID 43445727
3-[(4-methoxyphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63043293
1-(3-methylcyclohexyl)-3-(2-phenylethyl)urea
CID 47186131
1-[2-(methoxymethyl)phenyl]-3-[(1R,3R)-3-methylcyclohexyl]urea
CID 94081538
2-[4-(dicyclopropylmethylcarbamoylamino)phenyl]acetic acid
CID 61480590
1-cyclopentyl-3-[4-(methylaminomethyl)phenyl]urea
CID 106911506
1-[4-(1-hydroxyethyl)phenyl]-3-(3-methylcyclopentyl)urea
CID 114539712
1-cyclohexyl-3-[4-(hydroxymethyl)phenyl]urea
CID 64793584

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methylcyclohexyl)carbamoylamino]phenyl]acetic acid?
The IUPAC name of 2-[4-[(3-methylcyclohexyl)carbamoylamino]phenyl]acetic acid (CID 61198195) is 2-[4-[(3-methylcyclohexyl)carbamoylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(3-methylcyclohexyl)carbamoylamino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(3-methylcyclohexyl)carbamoylamino]phenyl]acetic acid is CC1CCCC(NC(=O)Nc2ccc(CC(=O)O)cc2)C1.
What is the InChIKey of 2-[4-[(3-methylcyclohexyl)carbamoylamino]phenyl]acetic acid?
The InChIKey is LFSYVIPBJWSPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11-3-2-4-14(9-11)18-16(21)17-13-7-5-12(6-8-13)10-15(19)20/h5-8,11,14H,2-4,9-10H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[4-[(3-methylcyclohexyl)carbamoylamino]phenyl]acetic acid?
2-[4-[(3-methylcyclohexyl)carbamoylamino]phenyl]acetic acid has a molecular weight of 290.36 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methylcyclohexyl)carbamoylamino]phenyl]acetic acid is sourced from PubChem (CID 61198195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).