(E)-3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide

C29H32N2O — CID 18472227

IUPAC(E)-3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide
SMILESCc1ccc(C)c(-c2cccc(/C=C/C(=O)Nc3ccc(CN4CCCCC4)cc3)c2)c1
InChIInChI=1S/C29H32N2O/c1-22-9-10-23(2)28(19-22)26-8-6-7-24(20-26)13-16-29(32)30-27-14-11-25(12-15-27)21-31-17-4-3-5-18-31/h6-16,19-20H,3-5,17-18,21H2,1-2H3,(H,30,32)/b16-13+
InChIKeyQDLAYEUQWCZTLR-DTQAZKPQSA-N
MW424.59 g/mol
LogP6.61
Rot. Bonds6

About (E)-3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide

(E)-3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide (PubChem CID 18472227) has the molecular formula C29H32N2O and a molecular weight of 424.59 g/mol. Its IUPAC name is (E)-3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide
PubChem CID18472227
Molecular FormulaC29H32N2O
Molecular Weight424.59 g/mol
Exact Mass424.25
IUPAC Name(E)-3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide
SMILESCc1ccc(C)c(-c2cccc(/C=C/C(=O)Nc3ccc(CN4CCCCC4)cc3)c2)c1
InChIInChI=1S/C29H32N2O/c1-22-9-10-23(2)28(19-22)26-8-6-7-24(20-26)13-16-29(32)30-27-14-11-25(12-15-27)21-31-17-4-3-5-18-31/h6-16,19-20H,3-5,17-18,21H2,1-2H3,(H,30,32)/b16-13+
InChIKeyQDLAYEUQWCZTLR-DTQAZKPQSA-N
XLogP6.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 56.61
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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Related Compounds

(E)-3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-(1-piperidin-1-ylethyl)phenyl]prop-2-enamide;hydroiodide
CID 173292040
3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]prop-2-enamide iodide
CID 173163114
3-(4-chlorophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
CID 925582
(E)-3-(3-chlorophenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide
CID 108766005
N-(4-bromophenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
CID 68817727
(E)-3-(3-methoxyphenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]prop-2-enamide
CID 34455096
3-(3-bromophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]prop-2-enamide
CID 69336688
(E)-3-(4-methylphenyl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]prop-2-enamide
CID 60575021
(E)-N-(4-acetamidophenyl)-3-(3-methylphenyl)prop-2-enamide
CID 26908907
N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-4-(piperidin-1-ylmethyl)benzamide
CID 67494134
(E)-N-[4-(morpholin-4-ylmethyl)phenyl]-3-phenylprop-2-enamide
CID 950916
3-[3-(4-methylphenyl)phenyl]-N-[4-[(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]prop-2-enamide
CID 69353755

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide (CID 18472227) is (E)-3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide is Cc1ccc(C)c(-c2cccc(/C=C/C(=O)Nc3ccc(CN4CCCCC4)cc3)c2)c1.
What is the InChIKey of (E)-3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide?
The InChIKey is QDLAYEUQWCZTLR-DTQAZKPQSA-N. The full InChI is InChI=1S/C29H32N2O/c1-22-9-10-23(2)28(19-22)26-8-6-7-24(20-26)13-16-29(32)30-27-14-11-25(12-15-27)21-31-17-4-3-5-18-31/h6-16,19-20H,3-5,17-18,21H2,1-2H3,(H,30,32)/b16-13+.
What are the key properties of (E)-3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide?
(E)-3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide has a molecular weight of 424.59 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 18472227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).