(E)-3-(3,4-dichlorophenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enamide

C22H24Cl2N2O — CID 108760689

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enamide
SMILESCC1CCN(Cc2ccc(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)cc2)CC1
InChIInChI=1S/C22H24Cl2N2O/c1-16-10-12-26(13-11-16)15-18-2-6-19(7-3-18)25-22(27)9-5-17-4-8-20(23)21(24)14-17/h2-9,14,16H,10-13,15H2,1H3,(H,25,27)/b9-5+
InChIKeyGPYMLXFFQGJQRD-WEVVVXLNSA-N
MW403.35 g/mol
LogP5.88
Rot. Bonds5

About (E)-3-(3,4-dichlorophenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enamide

(E)-3-(3,4-dichlorophenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enamide (PubChem CID 108760689) has the molecular formula C22H24Cl2N2O and a molecular weight of 403.35 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enamide
PubChem CID108760689
Molecular FormulaC22H24Cl2N2O
Molecular Weight403.35 g/mol
Exact Mass402.13
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enamide
SMILESCC1CCN(Cc2ccc(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)cc2)CC1
InChIInChI=1S/C22H24Cl2N2O/c1-16-10-12-26(13-11-16)15-18-2-6-19(7-3-18)25-22(27)9-5-17-4-8-20(23)21(24)14-17/h2-9,14,16H,10-13,15H2,1H3,(H,25,27)/b9-5+
InChIKeyGPYMLXFFQGJQRD-WEVVVXLNSA-N
XLogP5.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.35
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enamide (CID 108760689) is (E)-3-(3,4-dichlorophenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enamide is CC1CCN(Cc2ccc(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)cc2)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enamide?
The InChIKey is GPYMLXFFQGJQRD-WEVVVXLNSA-N. The full InChI is InChI=1S/C22H24Cl2N2O/c1-16-10-12-26(13-11-16)15-18-2-6-19(7-3-18)25-22(27)9-5-17-4-8-20(23)21(24)14-17/h2-9,14,16H,10-13,15H2,1H3,(H,25,27)/b9-5+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enamide has a molecular weight of 403.35 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 108760689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).