(E)-3-[3-chloro-4-[methyl-(2-methylcyclohexyl)amino]phenyl]prop-2-enoic acid

C17H22ClNO2 — CID 81151736

IUPAC(E)-3-[3-chloro-4-[methyl-(2-methylcyclohexyl)amino]phenyl]prop-2-enoic acid
SMILESCC1CCCCC1N(C)c1ccc(/C=C/C(=O)O)cc1Cl
InChIInChI=1S/C17H22ClNO2/c1-12-5-3-4-6-15(12)19(2)16-9-7-13(11-14(16)18)8-10-17(20)21/h7-12,15H,3-6H2,1-2H3,(H,20,21)/b10-8+
InChIKeyDYLTXGZVRDIGKE-CSKARUKUSA-N
MW307.82 g/mol
LogP4.45
Rot. Bonds4

About (E)-3-[3-chloro-4-[methyl-(2-methylcyclohexyl)amino]phenyl]prop-2-enoic acid

(E)-3-[3-chloro-4-[methyl-(2-methylcyclohexyl)amino]phenyl]prop-2-enoic acid (PubChem CID 81151736) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[methyl-(2-methylcyclohexyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-[methyl-(2-methylcyclohexyl)amino]phenyl]prop-2-enoic acid
PubChem CID81151736
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Name(E)-3-[3-chloro-4-[methyl-(2-methylcyclohexyl)amino]phenyl]prop-2-enoic acid
SMILESCC1CCCCC1N(C)c1ccc(/C=C/C(=O)O)cc1Cl
InChIInChI=1S/C17H22ClNO2/c1-12-5-3-4-6-15(12)19(2)16-9-7-13(11-14(16)18)8-10-17(20)21/h7-12,15H,3-6H2,1-2H3,(H,20,21)/b10-8+
InChIKeyDYLTXGZVRDIGKE-CSKARUKUSA-N
XLogP4.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[3-chloro-4-[methyl-(2-methylcyclohexyl)amino]phenyl]prop-2-enoic 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

(E)-3-[3-chloro-4-[1-cyclopropylethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 81155229
3-chloro-4-[(2-hydroxycyclohexyl)-methylamino]benzaldehyde
CID 102632644
3-[4-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76912098
3-chloro-4-[methyl-(2-methylcyclohexyl)amino]benzenecarbothioamide
CID 63520304
(E)-3-[3-chloro-4-(diethylamino)phenyl]prop-2-enoic acid
CID 81155438
(E)-3-[3-chloro-4-[2-(cyclopropylmethoxy)ethyl-methylamino]phenyl]prop-2-enoic acid
CID 81151186
(E)-3-[4-[bis(2-methylpropyl)amino]-3-chlorophenyl]prop-2-enoic acid
CID 81151940
(E)-3-[3-chloro-4-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid
CID 106916927
1-[2-[methyl-(2-methylcyclohexyl)amino]phenyl]ethanone
CID 55005375
3-[3-chloro-4-[cyclopropyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907900
(E)-3-[3-chloro-4-[(5-methyloxolan-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 103135461
3-[4-[cyclobutylmethyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76950944

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-[methyl-(2-methylcyclohexyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-4-[methyl-(2-methylcyclohexyl)amino]phenyl]prop-2-enoic acid (CID 81151736) is (E)-3-[3-chloro-4-[methyl-(2-methylcyclohexyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-4-[methyl-(2-methylcyclohexyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-4-[methyl-(2-methylcyclohexyl)amino]phenyl]prop-2-enoic acid is CC1CCCCC1N(C)c1ccc(/C=C/C(=O)O)cc1Cl.
What is the InChIKey of (E)-3-[3-chloro-4-[methyl-(2-methylcyclohexyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is DYLTXGZVRDIGKE-CSKARUKUSA-N. The full InChI is InChI=1S/C17H22ClNO2/c1-12-5-3-4-6-15(12)19(2)16-9-7-13(11-14(16)18)8-10-17(20)21/h7-12,15H,3-6H2,1-2H3,(H,20,21)/b10-8+.
What are the key properties of (E)-3-[3-chloro-4-[methyl-(2-methylcyclohexyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[3-chloro-4-[methyl-(2-methylcyclohexyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 307.82 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-[methyl-(2-methylcyclohexyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 81151736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).