3-(3,4-dimethoxyphenyl)-N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]prop-2-enamide

C25H32N2O3S — CID 71961591

IUPAC3-(3,4-dimethoxyphenyl)-N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NCC2CCN(Cc3ccccc3SC)CC2)cc1OC
InChIInChI=1S/C25H32N2O3S/c1-29-22-10-8-19(16-23(22)30-2)9-11-25(28)26-17-20-12-14-27(15-13-20)18-21-6-4-5-7-24(21)31-3/h4-11,16,20H,12-15,17-18H2,1-3H3,(H,26,28)
InChIKeyZGQGCGVBBVAPAY-UHFFFAOYSA-N
MW440.61 g/mol
LogP4.47
Rot. Bonds9

About 3-(3,4-dimethoxyphenyl)-N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]prop-2-enamide

3-(3,4-dimethoxyphenyl)-N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]prop-2-enamide (PubChem CID 71961591) has the molecular formula C25H32N2O3S and a molecular weight of 440.61 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]prop-2-enamide
PubChem CID71961591
Molecular FormulaC25H32N2O3S
Molecular Weight440.61 g/mol
Exact Mass440.21
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NCC2CCN(Cc3ccccc3SC)CC2)cc1OC
InChIInChI=1S/C25H32N2O3S/c1-29-22-10-8-19(16-23(22)30-2)9-11-25(28)26-17-20-12-14-27(15-13-20)18-21-6-4-5-7-24(21)31-3/h4-11,16,20H,12-15,17-18H2,1-3H3,(H,26,28)
InChIKeyZGQGCGVBBVAPAY-UHFFFAOYSA-N
XLogP4.47
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3,4-dimethoxyphenyl)-N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]prop-2-enamide with MolForge

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Related Compounds

(E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 15125273
N-(cyclohexylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1122315
(E)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 121109305
(E)-3-(3,4-dimethoxyphenyl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]prop-2-enamide
CID 121109116
(E)-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-3-(4-methylphenyl)prop-2-enamide
CID 108935511
(E)-1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 46871936
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]prop-2-enamide
CID 55979215
(E)-3-(3,4-dimethoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6277320
methyl 2-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate
CID 108767558
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 55338622
(Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 2329661
1-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)urea
CID 91812798

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]prop-2-enamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]prop-2-enamide (CID 71961591) is 3-(3,4-dimethoxyphenyl)-N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]prop-2-enamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]prop-2-enamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]prop-2-enamide is COc1ccc(C=CC(=O)NCC2CCN(Cc3ccccc3SC)CC2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]prop-2-enamide?
The InChIKey is ZGQGCGVBBVAPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3S/c1-29-22-10-8-19(16-23(22)30-2)9-11-25(28)26-17-20-12-14-27(15-13-20)18-21-6-4-5-7-24(21)31-3/h4-11,16,20H,12-15,17-18H2,1-3H3,(H,26,28).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]prop-2-enamide?
3-(3,4-dimethoxyphenyl)-N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]prop-2-enamide has a molecular weight of 440.61 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]prop-2-enamide is sourced from PubChem (CID 71961591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).