3-(N-(3,5-dimethylcyclohexyl)-4-methylanilino)propanoic acid

C18H27NO2 — CID 64728856

IUPAC3-(N-(3,5-dimethylcyclohexyl)-4-methylanilino)propanoic acid
SMILESCc1ccc(N(CCC(=O)O)C2CC(C)CC(C)C2)cc1
InChIInChI=1S/C18H27NO2/c1-13-4-6-16(7-5-13)19(9-8-18(20)21)17-11-14(2)10-15(3)12-17/h4-7,14-15,17H,8-12H2,1-3H3,(H,20,21)
InChIKeyDSABIOLPGUEYPK-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.10
Rot. Bonds5

About 3-(N-(3,5-dimethylcyclohexyl)-4-methylanilino)propanoic acid

3-(N-(3,5-dimethylcyclohexyl)-4-methylanilino)propanoic acid (PubChem CID 64728856) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 3-(N-(3,5-dimethylcyclohexyl)-4-methylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-(3,5-dimethylcyclohexyl)-4-methylanilino)propanoic acid
PubChem CID64728856
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name3-(N-(3,5-dimethylcyclohexyl)-4-methylanilino)propanoic acid
SMILESCc1ccc(N(CCC(=O)O)C2CC(C)CC(C)C2)cc1
InChIInChI=1S/C18H27NO2/c1-13-4-6-16(7-5-13)19(9-8-18(20)21)17-11-14(2)10-15(3)12-17/h4-7,14-15,17H,8-12H2,1-3H3,(H,20,21)
InChIKeyDSABIOLPGUEYPK-UHFFFAOYSA-N
XLogP4.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 3-(N-(3,5-dimethylcyclohexyl)-4-methylanilino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methyl-N-(3-methylcyclopentyl)anilino)acetic acid
CID 65059121
3-(N-(1-ethylpiperidin-4-yl)-4-methylanilino)propanoic acid
CID 65059499
3-(4-methyl-N-(2-methylcyclopentyl)anilino)propanoic acid
CID 65059645
3-(N-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylanilino)propanoic acid
CID 60884039
2-(N-cyclopropyl-4-methylanilino)acetic acid
CID 103439947
3-(N-(3-methoxycyclobutyl)anilino)propanoic acid
CID 106824286
2-(N-cyclobutyl-4-methylanilino)acetic acid
CID 65059457
3-(N-(4,4-dimethylthian-3-yl)-4-methylanilino)propanoic acid
CID 79952933
2-(N-(1,5-dimethylpyrrolidin-3-yl)-4-methylanilino)acetic acid
CID 81467547
2-[4-methyl-N-(oxepan-4-yl)anilino]acetic acid
CID 65080724
3-[N-(3,3-dimethylbutyl)-4-methylanilino]propanoic acid
CID 54925474
3-(N-cyclopropyl-4-propylsulfonylanilino)propanoic acid
CID 60829331

Frequently Asked Questions

What is the IUPAC name of 3-(N-(3,5-dimethylcyclohexyl)-4-methylanilino)propanoic acid?
The IUPAC name of 3-(N-(3,5-dimethylcyclohexyl)-4-methylanilino)propanoic acid (CID 64728856) is 3-(N-(3,5-dimethylcyclohexyl)-4-methylanilino)propanoic acid.
What is the SMILES notation for 3-(N-(3,5-dimethylcyclohexyl)-4-methylanilino)propanoic acid?
The canonical SMILES for 3-(N-(3,5-dimethylcyclohexyl)-4-methylanilino)propanoic acid is Cc1ccc(N(CCC(=O)O)C2CC(C)CC(C)C2)cc1.
What is the InChIKey of 3-(N-(3,5-dimethylcyclohexyl)-4-methylanilino)propanoic acid?
The InChIKey is DSABIOLPGUEYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-13-4-6-16(7-5-13)19(9-8-18(20)21)17-11-14(2)10-15(3)12-17/h4-7,14-15,17H,8-12H2,1-3H3,(H,20,21).
What are the key properties of 3-(N-(3,5-dimethylcyclohexyl)-4-methylanilino)propanoic acid?
3-(N-(3,5-dimethylcyclohexyl)-4-methylanilino)propanoic acid has a molecular weight of 289.42 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(3,5-dimethylcyclohexyl)-4-methylanilino)propanoic acid is sourced from PubChem (CID 64728856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).