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

C17H21NO4 — CID 45427653

IUPAC1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
SMILESCOc1ccccc1/C=C/C(=O)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C17H21NO4/c1-22-14-8-4-3-7-13(14)9-10-15(19)18-17(16(20)21)11-5-2-6-12-17/h3-4,7-10H,2,5-6,11-12H2,1H3,(H,18,19)(H,20,21)/b10-9+
InChIKeyWGKRPTDSEUWOPW-MDZDMXLPSA-N
MW303.36 g/mol
LogP2.61
Rot. Bonds5

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

1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 45427653) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID45427653
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
SMILESCOc1ccccc1/C=C/C(=O)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C17H21NO4/c1-22-14-8-4-3-7-13(14)9-10-15(19)18-17(16(20)21)11-5-2-6-12-17/h3-4,7-10H,2,5-6,11-12H2,1H3,(H,18,19)(H,20,21)/b10-9+
InChIKeyWGKRPTDSEUWOPW-MDZDMXLPSA-N
XLogP2.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 67179833
N-[1-(hydroxymethyl)cyclohexyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 76945995
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
1-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 45427851
N-hydroxy-3-(2-methoxyphenyl)prop-2-enamide
CID 123173944
(E)-N-[1-(4-bromophenyl)cyclopropyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 55825522
1-(3-quinolin-8-ylprop-2-enoylamino)cyclohexane-1-carboxylic acid
CID 91942315
1-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 43172029
1-[[2-chloro-2-(2-methoxyphenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 22327477
N'-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]cyclohexanecarbohydrazide
CID 927016

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid (CID 45427653) is 1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid is COc1ccccc1/C=C/C(=O)NC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is WGKRPTDSEUWOPW-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H21NO4/c1-22-14-8-4-3-7-13(14)9-10-15(19)18-17(16(20)21)11-5-2-6-12-17/h3-4,7-10H,2,5-6,11-12H2,1H3,(H,18,19)(H,20,21)/b10-9+.
What are the key properties of 1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid?
1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 45427653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).