(E)-7-(dimethylamino)-5-(4-methylphenyl)hept-2-en-4-one

C16H23NO — CID 58662020

IUPAC(E)-7-(dimethylamino)-5-(4-methylphenyl)hept-2-en-4-one
SMILESC/C=C/C(=O)C(CCN(C)C)c1ccc(C)cc1
InChIInChI=1S/C16H23NO/c1-5-6-16(18)15(11-12-17(3)4)14-9-7-13(2)8-10-14/h5-10,15H,11-12H2,1-4H3/b6-5+
InChIKeyYXPKCBLJPDXSHV-AATRIKPKSA-N
MW245.37 g/mol
LogP3.18
Rot. Bonds6

About (E)-7-(dimethylamino)-5-(4-methylphenyl)hept-2-en-4-one

(E)-7-(dimethylamino)-5-(4-methylphenyl)hept-2-en-4-one (PubChem CID 58662020) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is (E)-7-(dimethylamino)-5-(4-methylphenyl)hept-2-en-4-one.

Molecular Properties

Compound Name(E)-7-(dimethylamino)-5-(4-methylphenyl)hept-2-en-4-one
PubChem CID58662020
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name(E)-7-(dimethylamino)-5-(4-methylphenyl)hept-2-en-4-one
SMILESC/C=C/C(=O)C(CCN(C)C)c1ccc(C)cc1
InChIInChI=1S/C16H23NO/c1-5-6-16(18)15(11-12-17(3)4)14-9-7-13(2)8-10-14/h5-10,15H,11-12H2,1-4H3/b6-5+
InChIKeyYXPKCBLJPDXSHV-AATRIKPKSA-N
XLogP3.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.18
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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Related Compounds

5-chloro-7-(dimethylamino)hept-2-en-4-one
CID 172797381
N-methyl-N-[1-(4-methylphenyl)ethyl]but-2-enamide
CID 112725740
3-(dimethylamino)-1-(4-methylphenyl)propan-1-ol
CID 13013916
4-amino-3-(4-methylphenyl)butan-2-one;N,N-dimethylmethanamine;dihydroiodide
CID 174439003
N-[3-(dimethylamino)-1-(4-methylphenyl)propyl]-2-phenylacetamide;hydrochloride
CID 15983561
N-[(1S)-3-(dimethylamino)-1-(4-methylphenyl)propyl]-4-phenylbenzamide
CID 24954832
(3S)-4-hydroxy-3-(4-methylphenyl)butan-2-one
CID 122606253
2-(4-methylphenyl)pentanamide
CID 91135302
4-(dimethylamino)-N-[hydroxy(phenyl)methyl]-2-phenylbutanamide
CID 70437831
N',N'-dimethyl-1-(4-methylphenyl)-N-propylpropane-1,3-diamine
CID 62618545
2-[2-(dimethylamino)ethyl-methylamino]-1-(4-methylphenyl)ethanol
CID 63701341
4-bromo-3-(4-methylphenyl)butan-2-one
CID 90423564

Frequently Asked Questions

What is the IUPAC name of (E)-7-(dimethylamino)-5-(4-methylphenyl)hept-2-en-4-one?
The IUPAC name of (E)-7-(dimethylamino)-5-(4-methylphenyl)hept-2-en-4-one (CID 58662020) is (E)-7-(dimethylamino)-5-(4-methylphenyl)hept-2-en-4-one.
What is the SMILES notation for (E)-7-(dimethylamino)-5-(4-methylphenyl)hept-2-en-4-one?
The canonical SMILES for (E)-7-(dimethylamino)-5-(4-methylphenyl)hept-2-en-4-one is C/C=C/C(=O)C(CCN(C)C)c1ccc(C)cc1.
What is the InChIKey of (E)-7-(dimethylamino)-5-(4-methylphenyl)hept-2-en-4-one?
The InChIKey is YXPKCBLJPDXSHV-AATRIKPKSA-N. The full InChI is InChI=1S/C16H23NO/c1-5-6-16(18)15(11-12-17(3)4)14-9-7-13(2)8-10-14/h5-10,15H,11-12H2,1-4H3/b6-5+.
What are the key properties of (E)-7-(dimethylamino)-5-(4-methylphenyl)hept-2-en-4-one?
(E)-7-(dimethylamino)-5-(4-methylphenyl)hept-2-en-4-one has a molecular weight of 245.37 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-(dimethylamino)-5-(4-methylphenyl)hept-2-en-4-one is sourced from PubChem (CID 58662020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).