3-(4-methoxyphenyl)-N-[(2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]cyclohexyl]prop-2-enamide

C26H30N2O4 — CID 123929068

IUPAC3-(4-methoxyphenyl)-N-[(2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]cyclohexyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC2CCCC[C@@H]2NC(=O)C=Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C26H30N2O4/c1-31-21-13-7-19(8-14-21)11-17-25(29)27-23-5-3-4-6-24(23)28-26(30)18-12-20-9-15-22(32-2)16-10-20/h7-18,23-24H,3-6H2,1-2H3,(H,27,29)(H,28,30)/t23-,24?/m0/s1
InChIKeySXFGUCSRGRKPQZ-UXMRNZNESA-N
MW434.54 g/mol
LogP3.97
Rot. Bonds8

About 3-(4-methoxyphenyl)-N-[(2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]cyclohexyl]prop-2-enamide

3-(4-methoxyphenyl)-N-[(2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]cyclohexyl]prop-2-enamide (PubChem CID 123929068) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-[(2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-[(2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]cyclohexyl]prop-2-enamide
PubChem CID123929068
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name3-(4-methoxyphenyl)-N-[(2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]cyclohexyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC2CCCC[C@@H]2NC(=O)C=Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C26H30N2O4/c1-31-21-13-7-19(8-14-21)11-17-25(29)27-23-5-3-4-6-24(23)28-26(30)18-12-20-9-15-22(32-2)16-10-20/h7-18,23-24H,3-6H2,1-2H3,(H,27,29)(H,28,30)/t23-,24?/m0/s1
InChIKeySXFGUCSRGRKPQZ-UXMRNZNESA-N
XLogP3.97
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.97
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

N-(2-hydroxycyclohexyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 76941549
(E)-N-[2-(hydroxymethyl)cyclohexyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 103860266
(E)-N-cyclopropyl-3-(4-methoxyphenyl)prop-2-enamide
CID 874267
N-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 162976381
(E)-3-(4-hydroxyphenyl)-N-[(1S,2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]cyclohexyl]prop-2-enamide
CID 102001285
(E)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6952792
N-(3-hydroxycyclobutyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 77104857
(E)-3-[4-(methoxymethoxy)phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
CID 110497204
(E)-3-phenyl-N-[(1S,2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]prop-2-enamide
CID 1334632
2-[3-(4-methoxyphenyl)prop-2-enoylamino]-N-(2-methylcyclohexyl)propanamide
CID 75125584
(E)-3-(4-methoxyphenyl)-N-[(3S)-piperidin-3-yl]prop-2-enamide
CID 103866686
methyl 4-[(E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]benzoate
CID 8902193

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-[(2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]cyclohexyl]prop-2-enamide?
The IUPAC name of 3-(4-methoxyphenyl)-N-[(2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]cyclohexyl]prop-2-enamide (CID 123929068) is 3-(4-methoxyphenyl)-N-[(2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]cyclohexyl]prop-2-enamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-[(2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]cyclohexyl]prop-2-enamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N-[(2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]cyclohexyl]prop-2-enamide is COc1ccc(C=CC(=O)NC2CCCC[C@@H]2NC(=O)C=Cc2ccc(OC)cc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-[(2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]cyclohexyl]prop-2-enamide?
The InChIKey is SXFGUCSRGRKPQZ-UXMRNZNESA-N. The full InChI is InChI=1S/C26H30N2O4/c1-31-21-13-7-19(8-14-21)11-17-25(29)27-23-5-3-4-6-24(23)28-26(30)18-12-20-9-15-22(32-2)16-10-20/h7-18,23-24H,3-6H2,1-2H3,(H,27,29)(H,28,30)/t23-,24?/m0/s1.
What are the key properties of 3-(4-methoxyphenyl)-N-[(2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]cyclohexyl]prop-2-enamide?
3-(4-methoxyphenyl)-N-[(2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]cyclohexyl]prop-2-enamide has a molecular weight of 434.54 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-[(2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 123929068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).