(E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]-3-(4-methylphenyl)prop-2-en-1-one

C21H29NO — CID 144774550

IUPAC(E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]-3-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)C2=CN(CC(C)C)CCC2(C)C)cc1
InChIInChI=1S/C21H29NO/c1-16(2)14-22-13-12-21(4,5)19(15-22)20(23)11-10-18-8-6-17(3)7-9-18/h6-11,15-16H,12-14H2,1-5H3/b11-10+
InChIKeyGJBJOOURIPKDOA-ZHACJKMWSA-N
MW311.47 g/mol
LogP4.85
Rot. Bonds5

About (E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]-3-(4-methylphenyl)prop-2-en-1-one

(E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]-3-(4-methylphenyl)prop-2-en-1-one (PubChem CID 144774550) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is (E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]-3-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]-3-(4-methylphenyl)prop-2-en-1-one
PubChem CID144774550
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name(E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]-3-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)C2=CN(CC(C)C)CCC2(C)C)cc1
InChIInChI=1S/C21H29NO/c1-16(2)14-22-13-12-21(4,5)19(15-22)20(23)11-10-18-8-6-17(3)7-9-18/h6-11,15-16H,12-14H2,1-5H3/b11-10+
InChIKeyGJBJOOURIPKDOA-ZHACJKMWSA-N
XLogP4.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.85
H-Bond Donors ≤ 50
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)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]-3-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]-3-(4-methylphenyl)prop-2-en-1-one (CID 144774550) is (E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]-3-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]-3-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]-3-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)C2=CN(CC(C)C)CCC2(C)C)cc1.
What is the InChIKey of (E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]-3-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is GJBJOOURIPKDOA-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H29NO/c1-16(2)14-22-13-12-21(4,5)19(15-22)20(23)11-10-18-8-6-17(3)7-9-18/h6-11,15-16H,12-14H2,1-5H3/b11-10+.
What are the key properties of (E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]-3-(4-methylphenyl)prop-2-en-1-one?
(E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]-3-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 311.47 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]-3-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 144774550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).