2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]cyclohexane-1-carboxylic acid

C19H25NO6 — CID 75303877

IUPAC2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]cyclohexane-1-carboxylic acid
SMILESCOc1cc(C=CC(=O)NC2CCCCC2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C19H25NO6/c1-24-15-10-12(11-16(25-2)18(15)26-3)8-9-17(21)20-14-7-5-4-6-13(14)19(22)23/h8-11,13-14H,4-7H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyJLSQVZCQCVVCBA-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.49
Rot. Bonds7

About 2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]cyclohexane-1-carboxylic acid

2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]cyclohexane-1-carboxylic acid (PubChem CID 75303877) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is 2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]cyclohexane-1-carboxylic acid
PubChem CID75303877
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Name2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]cyclohexane-1-carboxylic acid
SMILESCOc1cc(C=CC(=O)NC2CCCCC2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C19H25NO6/c1-24-15-10-12(11-16(25-2)18(15)26-3)8-9-17(21)20-14-7-5-4-6-13(14)19(22)23/h8-11,13-14H,4-7H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyJLSQVZCQCVVCBA-UHFFFAOYSA-N
XLogP2.49
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(2-hydroxycyclopentyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 14967664
5-(3,4,5-trimethoxyphenyl)-N-[2-[5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoylamino]cyclohexyl]penta-2,4-dienamide
CID 73448077
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 67845545
(E)-3-(3,4-dimethoxyphenyl)-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide
CID 6981079
methyl 2-[[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate
CID 108767565
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605272
[4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 90287761
(E)-N-[(1R)-1-cyclopropylethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 8855453
N,3-bis(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78566887
(E)-3-(2,3-dimethoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
CID 8004597
(E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 1293985
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 11916045

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]cyclohexane-1-carboxylic acid (CID 75303877) is 2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]cyclohexane-1-carboxylic acid is COc1cc(C=CC(=O)NC2CCCCC2C(=O)O)cc(OC)c1OC.
What is the InChIKey of 2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is JLSQVZCQCVVCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO6/c1-24-15-10-12(11-16(25-2)18(15)26-3)8-9-17(21)20-14-7-5-4-6-13(14)19(22)23/h8-11,13-14H,4-7H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]cyclohexane-1-carboxylic acid?
2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 363.41 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 75303877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).