1-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid

C18H23NO5 — CID 67179833

IUPAC1-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
SMILESCOc1cccc(/C=C/C(=O)NC2(C(=O)O)CCCCC2)c1OC
InChIInChI=1S/C18H23NO5/c1-23-14-8-6-7-13(16(14)24-2)9-10-15(20)19-18(17(21)22)11-4-3-5-12-18/h6-10H,3-5,11-12H2,1-2H3,(H,19,20)(H,21,22)/b10-9+
InChIKeyZNUSQLRGAGVDHL-MDZDMXLPSA-N
MW333.38 g/mol
LogP2.62
Rot. Bonds6

About 1-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid

1-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 67179833) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 1-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID67179833
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name1-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
SMILESCOc1cccc(/C=C/C(=O)NC2(C(=O)O)CCCCC2)c1OC
InChIInChI=1S/C18H23NO5/c1-23-14-8-6-7-13(16(14)24-2)9-10-15(20)19-18(17(21)22)11-4-3-5-12-18/h6-10H,3-5,11-12H2,1-2H3,(H,19,20)(H,21,22)/b10-9+
InChIKeyZNUSQLRGAGVDHL-MDZDMXLPSA-N
XLogP2.62
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2,3-dimethoxyphenyl)prop-2-enoylamino]cyclohexane-1-carboxylic acid
CID 67179836
1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 45427653
1-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 45427851
1-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 43239156
1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 43239133
N-[1-(hydroxymethyl)cyclohexyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 76945995
(E)-3-(2,3-dimethoxyphenyl)-N',N'-dimethylprop-2-enehydrazide
CID 9163798
1-(3-quinolin-8-ylprop-2-enoylamino)cyclohexane-1-carboxylic acid
CID 91942315
N'-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]benzohydrazide
CID 4789480
(E)-3-(2,3-dimethoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
CID 8004597
(E)-N-(3-chloro-4-methoxyphenyl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 2590853
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 2085926

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid (CID 67179833) is 1-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid is COc1cccc(/C=C/C(=O)NC2(C(=O)O)CCCCC2)c1OC.
What is the InChIKey of 1-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is ZNUSQLRGAGVDHL-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H23NO5/c1-23-14-8-6-7-13(16(14)24-2)9-10-15(20)19-18(17(21)22)11-4-3-5-12-18/h6-10H,3-5,11-12H2,1-2H3,(H,19,20)(H,21,22)/b10-9+.
What are the key properties of 1-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid?
1-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 333.38 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67179833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).