(E)-N-[(4-chlorophenyl)methyl]-3-[4-(2-methylpropyl)phenyl]prop-2-enamide

C20H22ClNO — CID 6002626

IUPAC(E)-N-[(4-chlorophenyl)methyl]-3-[4-(2-methylpropyl)phenyl]prop-2-enamide
SMILESCC(C)Cc1ccc(/C=C/C(=O)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H22ClNO/c1-15(2)13-17-5-3-16(4-6-17)9-12-20(23)22-14-18-7-10-19(21)11-8-18/h3-12,15H,13-14H2,1-2H3,(H,22,23)/b12-9+
InChIKeyISIQAXMEPJVWRK-FMIVXFBMSA-N
MW327.86 g/mol
LogP4.87
Rot. Bonds6

About (E)-N-[(4-chlorophenyl)methyl]-3-[4-(2-methylpropyl)phenyl]prop-2-enamide

(E)-N-[(4-chlorophenyl)methyl]-3-[4-(2-methylpropyl)phenyl]prop-2-enamide (PubChem CID 6002626) has the molecular formula C20H22ClNO and a molecular weight of 327.86 g/mol. Its IUPAC name is (E)-N-[(4-chlorophenyl)methyl]-3-[4-(2-methylpropyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-chlorophenyl)methyl]-3-[4-(2-methylpropyl)phenyl]prop-2-enamide
PubChem CID6002626
Molecular FormulaC20H22ClNO
Molecular Weight327.86 g/mol
Exact Mass327.14
IUPAC Name(E)-N-[(4-chlorophenyl)methyl]-3-[4-(2-methylpropyl)phenyl]prop-2-enamide
SMILESCC(C)Cc1ccc(/C=C/C(=O)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H22ClNO/c1-15(2)13-17-5-3-16(4-6-17)9-12-20(23)22-14-18-7-10-19(21)11-8-18/h3-12,15H,13-14H2,1-2H3,(H,22,23)/b12-9+
InChIKeyISIQAXMEPJVWRK-FMIVXFBMSA-N
XLogP4.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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)-N-[(4-chlorophenyl)methyl]-3-[4-(2-methylpropyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(4-chlorophenyl)methyl]-3-[4-(2-methylpropyl)phenyl]prop-2-enamide (CID 6002626) is (E)-N-[(4-chlorophenyl)methyl]-3-[4-(2-methylpropyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-chlorophenyl)methyl]-3-[4-(2-methylpropyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(4-chlorophenyl)methyl]-3-[4-(2-methylpropyl)phenyl]prop-2-enamide is CC(C)Cc1ccc(/C=C/C(=O)NCc2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-N-[(4-chlorophenyl)methyl]-3-[4-(2-methylpropyl)phenyl]prop-2-enamide?
The InChIKey is ISIQAXMEPJVWRK-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H22ClNO/c1-15(2)13-17-5-3-16(4-6-17)9-12-20(23)22-14-18-7-10-19(21)11-8-18/h3-12,15H,13-14H2,1-2H3,(H,22,23)/b12-9+.
What are the key properties of (E)-N-[(4-chlorophenyl)methyl]-3-[4-(2-methylpropyl)phenyl]prop-2-enamide?
(E)-N-[(4-chlorophenyl)methyl]-3-[4-(2-methylpropyl)phenyl]prop-2-enamide has a molecular weight of 327.86 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-chlorophenyl)methyl]-3-[4-(2-methylpropyl)phenyl]prop-2-enamide is sourced from PubChem (CID 6002626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).