[3-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]cyclohexyl] N-phenylcarbamate

C24H28N2O5 — CID 71960595

IUPAC[3-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]cyclohexyl] N-phenylcarbamate
SMILESCOc1ccc(C=CC(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)cc1OC
InChIInChI=1S/C24H28N2O5/c1-29-21-13-11-17(15-22(21)30-2)12-14-23(27)25-19-9-6-10-20(16-19)31-24(28)26-18-7-4-3-5-8-18/h3-5,7-8,11-15,19-20H,6,9-10,16H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyUQTLIIINQCIVTQ-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.39
Rot. Bonds7

About [3-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]cyclohexyl] N-phenylcarbamate

[3-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]cyclohexyl] N-phenylcarbamate (PubChem CID 71960595) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is [3-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]cyclohexyl] N-phenylcarbamate.

Molecular Properties

Compound Name[3-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]cyclohexyl] N-phenylcarbamate
PubChem CID71960595
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name[3-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]cyclohexyl] N-phenylcarbamate
SMILESCOc1ccc(C=CC(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)cc1OC
InChIInChI=1S/C24H28N2O5/c1-29-21-13-11-17(15-22(21)30-2)12-14-23(27)25-19-9-6-10-20(16-19)31-24(28)26-18-7-4-3-5-8-18/h3-5,7-8,11-15,19-20H,6,9-10,16H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyUQTLIIINQCIVTQ-UHFFFAOYSA-N
XLogP4.39
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.39
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-cyclopentyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 51058234
[3-[(2,3-dimethoxyphenyl)carbamoylamino]cyclohexyl] N-phenylcarbamate
CID 71794297
(E)-N-cyclohexyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188929
(E)-N-cyclododecyl-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19171796
2-[[(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 67889721
3-(4-hexoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 3433146
(E)-3-(3,4-dimethoxyphenyl)-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide
CID 6981079
(E)-3-(3-amino-4-methoxyphenyl)-N-cycloheptylprop-2-enamide
CID 39390754
(E)-N-[1-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 55745702
(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 138464982
3-(3-bromo-4-methoxyphenyl)-N-cycloheptylprop-2-enamide
CID 4108071
(E)-3-(4-cyclopentyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 43147789

Frequently Asked Questions

What is the IUPAC name of [3-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]cyclohexyl] N-phenylcarbamate?
The IUPAC name of [3-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]cyclohexyl] N-phenylcarbamate (CID 71960595) is [3-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]cyclohexyl] N-phenylcarbamate.
What is the SMILES notation for [3-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]cyclohexyl] N-phenylcarbamate?
The canonical SMILES for [3-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]cyclohexyl] N-phenylcarbamate is COc1ccc(C=CC(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)cc1OC.
What is the InChIKey of [3-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]cyclohexyl] N-phenylcarbamate?
The InChIKey is UQTLIIINQCIVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-29-21-13-11-17(15-22(21)30-2)12-14-23(27)25-19-9-6-10-20(16-19)31-24(28)26-18-7-4-3-5-8-18/h3-5,7-8,11-15,19-20H,6,9-10,16H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of [3-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]cyclohexyl] N-phenylcarbamate?
[3-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]cyclohexyl] N-phenylcarbamate has a molecular weight of 424.50 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]cyclohexyl] N-phenylcarbamate is sourced from PubChem (CID 71960595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).