3-[ethyl-[4-(4-methylcyclohexyl)butyl]amino]benzoic acid

C20H31NO2 — CID 59545235

IUPAC3-[ethyl-[4-(4-methylcyclohexyl)butyl]amino]benzoic acid
SMILESCCN(CCCCC1CCC(C)CC1)c1cccc(C(=O)O)c1
InChIInChI=1S/C20H31NO2/c1-3-21(19-9-6-8-18(15-19)20(22)23)14-5-4-7-17-12-10-16(2)11-13-17/h6,8-9,15-17H,3-5,7,10-14H2,1-2H3,(H,22,23)
InChIKeyPHCZQIVLQGPMDV-UHFFFAOYSA-N
MW317.47 g/mol
LogP5.21
Rot. Bonds8

About 3-[ethyl-[4-(4-methylcyclohexyl)butyl]amino]benzoic acid

3-[ethyl-[4-(4-methylcyclohexyl)butyl]amino]benzoic acid (PubChem CID 59545235) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is 3-[ethyl-[4-(4-methylcyclohexyl)butyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[ethyl-[4-(4-methylcyclohexyl)butyl]amino]benzoic acid
PubChem CID59545235
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name3-[ethyl-[4-(4-methylcyclohexyl)butyl]amino]benzoic acid
SMILESCCN(CCCCC1CCC(C)CC1)c1cccc(C(=O)O)c1
InChIInChI=1S/C20H31NO2/c1-3-21(19-9-6-8-18(15-19)20(22)23)14-5-4-7-17-12-10-16(2)11-13-17/h6,8-9,15-17H,3-5,7,10-14H2,1-2H3,(H,22,23)
InChIKeyPHCZQIVLQGPMDV-UHFFFAOYSA-N
XLogP5.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.47
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[cyclopropylmethyl(ethyl)amino]benzoic acid
CID 102823020
3-(dihexylamino)benzoic acid
CID 139785875
3-[2-ethoxyethyl(ethyl)amino]benzoic acid
CID 102822991
3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]benzoic acid
CID 117043103
3-[ethyl-[(6-methyl-2-pyridinyl)methyl]amino]benzoic acid
CID 102823192
4-(N-ethyl-3-hydroxyanilino)butanoic acid
CID 103275044
3-[cycloheptyl(methyl)amino]benzoic acid
CID 102822720
3-[ethyl(propyl)amino]-5-fluorobenzoic acid
CID 143171308
1-carboxy-3-[propyl(sulfinato)amino]benzene
CID 69305222
ethane;N-methyl-N-(4-piperidin-4-ylbutyl)benzamide
CID 142036974
N,N'-diethyl-N,N'-bis(3-methylphenyl)hexane-1,6-diamine
CID 91719494
1,4-dimethylcyclohexane;terephthalic acid
CID 66647934

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[4-(4-methylcyclohexyl)butyl]amino]benzoic acid?
The IUPAC name of 3-[ethyl-[4-(4-methylcyclohexyl)butyl]amino]benzoic acid (CID 59545235) is 3-[ethyl-[4-(4-methylcyclohexyl)butyl]amino]benzoic acid.
What is the SMILES notation for 3-[ethyl-[4-(4-methylcyclohexyl)butyl]amino]benzoic acid?
The canonical SMILES for 3-[ethyl-[4-(4-methylcyclohexyl)butyl]amino]benzoic acid is CCN(CCCCC1CCC(C)CC1)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[ethyl-[4-(4-methylcyclohexyl)butyl]amino]benzoic acid?
The InChIKey is PHCZQIVLQGPMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2/c1-3-21(19-9-6-8-18(15-19)20(22)23)14-5-4-7-17-12-10-16(2)11-13-17/h6,8-9,15-17H,3-5,7,10-14H2,1-2H3,(H,22,23).
What are the key properties of 3-[ethyl-[4-(4-methylcyclohexyl)butyl]amino]benzoic acid?
3-[ethyl-[4-(4-methylcyclohexyl)butyl]amino]benzoic acid has a molecular weight of 317.47 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[4-(4-methylcyclohexyl)butyl]amino]benzoic acid is sourced from PubChem (CID 59545235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).