(E)-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-3-(4-methylphenyl)prop-2-enamide

C25H30N2O4 — CID 108935511

IUPAC(E)-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCOc1ccc(C(=O)N2CCC(CNC(=O)/C=C/c3ccc(C)cc3)CC2)cc1OC
InChIInChI=1S/C25H30N2O4/c1-18-4-6-19(7-5-18)8-11-24(28)26-17-20-12-14-27(15-13-20)25(29)21-9-10-22(30-2)23(16-21)31-3/h4-11,16,20H,12-15,17H2,1-3H3,(H,26,28)/b11-8+
InChIKeyOEONSIYCUCEADL-DHZHZOJOSA-N
MW422.53 g/mol
LogP3.69
Rot. Bonds7

About (E)-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-3-(4-methylphenyl)prop-2-enamide

(E)-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 108935511) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is (E)-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID108935511
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name(E)-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCOc1ccc(C(=O)N2CCC(CNC(=O)/C=C/c3ccc(C)cc3)CC2)cc1OC
InChIInChI=1S/C25H30N2O4/c1-18-4-6-19(7-5-18)8-11-24(28)26-17-20-12-14-27(15-13-20)25(29)21-9-10-22(30-2)23(16-21)31-3/h4-11,16,20H,12-15,17H2,1-3H3,(H,26,28)/b11-8+
InChIKeyOEONSIYCUCEADL-DHZHZOJOSA-N
XLogP3.69
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-3,4-dimethylpent-2-enamide
CID 108935551
(3,4-dimethoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119646390
N-(cyclohexylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1122315
N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-2-(3,4-dimethylphenoxy)acetamide
CID 108935291
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485
N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-3-(2-methoxyphenyl)propanamide
CID 108935459
2-(4-chloro-3,5-dimethylphenoxy)-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]acetamide
CID 108935285
3,4-dichloro-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]benzamide
CID 108935184
2-chloro-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]benzamide
CID 108935229
(E)-3-(3,4-dimethoxyphenyl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]prop-2-enamide
CID 121109116
3-bromo-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]benzamide
CID 108935231
N-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-3-(4-methylphenyl)propanamide
CID 108556342

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-3-(4-methylphenyl)prop-2-enamide (CID 108935511) is (E)-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-3-(4-methylphenyl)prop-2-enamide is COc1ccc(C(=O)N2CCC(CNC(=O)/C=C/c3ccc(C)cc3)CC2)cc1OC.
What is the InChIKey of (E)-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is OEONSIYCUCEADL-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-18-4-6-19(7-5-18)8-11-24(28)26-17-20-12-14-27(15-13-20)25(29)21-9-10-22(30-2)23(16-21)31-3/h4-11,16,20H,12-15,17H2,1-3H3,(H,26,28)/b11-8+.
What are the key properties of (E)-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-3-(4-methylphenyl)prop-2-enamide?
(E)-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 422.53 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108935511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).