(E)-3-(2,5-dimethoxyphenyl)-N-[2-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]ethyl]prop-2-enamide

C26H41N3O3 — CID 45106232

IUPAC(E)-3-(2,5-dimethoxyphenyl)-N-[2-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]ethyl]prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)NCCN2CCC(N(C)C3CCCCC3C)CC2)c1
InChIInChI=1S/C26H41N3O3/c1-20-7-5-6-8-24(20)28(2)22-13-16-29(17-14-22)18-15-27-26(30)12-9-21-19-23(31-3)10-11-25(21)32-4/h9-12,19-20,22,24H,5-8,13-18H2,1-4H3,(H,27,30)/b12-9+
InChIKeyJBHCMNNNKJNDTL-FMIVXFBMSA-N
MW443.63 g/mol
LogP3.81
Rot. Bonds9

About (E)-3-(2,5-dimethoxyphenyl)-N-[2-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]ethyl]prop-2-enamide

(E)-3-(2,5-dimethoxyphenyl)-N-[2-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]ethyl]prop-2-enamide (PubChem CID 45106232) has the molecular formula C26H41N3O3 and a molecular weight of 443.63 g/mol. Its IUPAC name is (E)-3-(2,5-dimethoxyphenyl)-N-[2-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,5-dimethoxyphenyl)-N-[2-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]ethyl]prop-2-enamide
PubChem CID45106232
Molecular FormulaC26H41N3O3
Molecular Weight443.63 g/mol
Exact Mass443.31
IUPAC Name(E)-3-(2,5-dimethoxyphenyl)-N-[2-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]ethyl]prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)NCCN2CCC(N(C)C3CCCCC3C)CC2)c1
InChIInChI=1S/C26H41N3O3/c1-20-7-5-6-8-24(20)28(2)22-13-16-29(17-14-22)18-15-27-26(30)12-9-21-19-23(31-3)10-11-25(21)32-4/h9-12,19-20,22,24H,5-8,13-18H2,1-4H3,(H,27,30)/b12-9+
InChIKeyJBHCMNNNKJNDTL-FMIVXFBMSA-N
XLogP3.81
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.63
LogP ≤ 53.81
H-Bond Donors ≤ 51
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-[4-[methyl-[(1R,2R)-2-methylcyclohexyl]amino]piperidin-1-yl]ethyl]-3-phenylprop-2-enamide
CID 92662561
(E)-3-(2,4-dichlorophenyl)-N-[3-[4-[methyl-[(1R,2S)-2-methylcyclohexyl]amino]piperidin-1-yl]propyl]prop-2-enamide
CID 92662572
(E)-3-(2-methoxyphenyl)-N-[2-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]-2-oxoethyl]prop-2-enamide
CID 46255256
(E)-N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]-3-thiophen-2-ylprop-2-enamide
CID 126457232
N-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 76858477
(E)-3-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 35742707
2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide
CID 3752895
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949488
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 5135903
3-(2,4-dimethoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 78781003
(E)-3-(2,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 47099182
3-(2,5-dimethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 732638

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-N-[2-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-N-[2-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]ethyl]prop-2-enamide (CID 45106232) is (E)-3-(2,5-dimethoxyphenyl)-N-[2-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,5-dimethoxyphenyl)-N-[2-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,5-dimethoxyphenyl)-N-[2-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]ethyl]prop-2-enamide is COc1ccc(OC)c(/C=C/C(=O)NCCN2CCC(N(C)C3CCCCC3C)CC2)c1.
What is the InChIKey of (E)-3-(2,5-dimethoxyphenyl)-N-[2-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]ethyl]prop-2-enamide?
The InChIKey is JBHCMNNNKJNDTL-FMIVXFBMSA-N. The full InChI is InChI=1S/C26H41N3O3/c1-20-7-5-6-8-24(20)28(2)22-13-16-29(17-14-22)18-15-27-26(30)12-9-21-19-23(31-3)10-11-25(21)32-4/h9-12,19-20,22,24H,5-8,13-18H2,1-4H3,(H,27,30)/b12-9+.
What are the key properties of (E)-3-(2,5-dimethoxyphenyl)-N-[2-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]ethyl]prop-2-enamide?
(E)-3-(2,5-dimethoxyphenyl)-N-[2-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]ethyl]prop-2-enamide has a molecular weight of 443.63 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethoxyphenyl)-N-[2-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 45106232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).