(E)-1-(2,5-dimethylphenyl)-3-[3-(pyrrolidin-1-ylmethyl)anilino]prop-2-en-1-one

C22H26N2O — CID 51045978

IUPAC(E)-1-(2,5-dimethylphenyl)-3-[3-(pyrrolidin-1-ylmethyl)anilino]prop-2-en-1-one
SMILESCc1ccc(C)c(C(=O)/C=C/Nc2cccc(CN3CCCC3)c2)c1
InChIInChI=1S/C22H26N2O/c1-17-8-9-18(2)21(14-17)22(25)10-11-23-20-7-5-6-19(15-20)16-24-12-3-4-13-24/h5-11,14-15,23H,3-4,12-13,16H2,1-2H3/b11-10+
InChIKeyQZNBFJRQZQTGBJ-ZHACJKMWSA-N
MW334.46 g/mol
LogP4.71
Rot. Bonds6

About (E)-1-(2,5-dimethylphenyl)-3-[3-(pyrrolidin-1-ylmethyl)anilino]prop-2-en-1-one

(E)-1-(2,5-dimethylphenyl)-3-[3-(pyrrolidin-1-ylmethyl)anilino]prop-2-en-1-one (PubChem CID 51045978) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is (E)-1-(2,5-dimethylphenyl)-3-[3-(pyrrolidin-1-ylmethyl)anilino]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,5-dimethylphenyl)-3-[3-(pyrrolidin-1-ylmethyl)anilino]prop-2-en-1-one
PubChem CID51045978
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name(E)-1-(2,5-dimethylphenyl)-3-[3-(pyrrolidin-1-ylmethyl)anilino]prop-2-en-1-one
SMILESCc1ccc(C)c(C(=O)/C=C/Nc2cccc(CN3CCCC3)c2)c1
InChIInChI=1S/C22H26N2O/c1-17-8-9-18(2)21(14-17)22(25)10-11-23-20-7-5-6-19(15-20)16-24-12-3-4-13-24/h5-11,14-15,23H,3-4,12-13,16H2,1-2H3/b11-10+
InChIKeyQZNBFJRQZQTGBJ-ZHACJKMWSA-N
XLogP4.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dimethylphenyl)-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 24724803
2-methyl-N-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)anilino]ethyl]benzamide
CID 46417268
2-(methylamino)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 43704904
dimethyl 5-[[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]amino]benzene-1,3-dicarboxylate
CID 51045992
4-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]benzenesulfonamide
CID 169370271
N-[3-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 60755428
2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 94099357
4-(methylamino)-N-[3-(piperidin-1-ylmethyl)phenyl]butanamide;dihydrochloride
CID 119852953
1,6-dimethyl-4-oxo-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pyridine-3-carboxamide
CID 131916152
(2-methylphenyl)-[3-(piperidin-1-ylmethyl)phenyl]methanone
CID 24724725
(3,4-dimethylphenyl)-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 24724806
4-(azepan-1-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 131936661

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,5-dimethylphenyl)-3-[3-(pyrrolidin-1-ylmethyl)anilino]prop-2-en-1-one?
The IUPAC name of (E)-1-(2,5-dimethylphenyl)-3-[3-(pyrrolidin-1-ylmethyl)anilino]prop-2-en-1-one (CID 51045978) is (E)-1-(2,5-dimethylphenyl)-3-[3-(pyrrolidin-1-ylmethyl)anilino]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,5-dimethylphenyl)-3-[3-(pyrrolidin-1-ylmethyl)anilino]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,5-dimethylphenyl)-3-[3-(pyrrolidin-1-ylmethyl)anilino]prop-2-en-1-one is Cc1ccc(C)c(C(=O)/C=C/Nc2cccc(CN3CCCC3)c2)c1.
What is the InChIKey of (E)-1-(2,5-dimethylphenyl)-3-[3-(pyrrolidin-1-ylmethyl)anilino]prop-2-en-1-one?
The InChIKey is QZNBFJRQZQTGBJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H26N2O/c1-17-8-9-18(2)21(14-17)22(25)10-11-23-20-7-5-6-19(15-20)16-24-12-3-4-13-24/h5-11,14-15,23H,3-4,12-13,16H2,1-2H3/b11-10+.
What are the key properties of (E)-1-(2,5-dimethylphenyl)-3-[3-(pyrrolidin-1-ylmethyl)anilino]prop-2-en-1-one?
(E)-1-(2,5-dimethylphenyl)-3-[3-(pyrrolidin-1-ylmethyl)anilino]prop-2-en-1-one has a molecular weight of 334.46 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,5-dimethylphenyl)-3-[3-(pyrrolidin-1-ylmethyl)anilino]prop-2-en-1-one is sourced from PubChem (CID 51045978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).