(E)-1-[2-(methylamino)phenyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one

C20H22N2O — CID 101387457

IUPAC(E)-1-[2-(methylamino)phenyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
SMILESCNc1ccccc1C(=O)/C=C/c1ccc(N2CCCC2)cc1
InChIInChI=1S/C20H22N2O/c1-21-19-7-3-2-6-18(19)20(23)13-10-16-8-11-17(12-9-16)22-14-4-5-15-22/h2-3,6-13,21H,4-5,14-15H2,1H3/b13-10+
InChIKeyGGQCFYHCLASFBA-JLHYYAGUSA-N
MW306.41 g/mol
LogP4.22
Rot. Bonds5

About (E)-1-[2-(methylamino)phenyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one

(E)-1-[2-(methylamino)phenyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one (PubChem CID 101387457) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is (E)-1-[2-(methylamino)phenyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(methylamino)phenyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
PubChem CID101387457
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name(E)-1-[2-(methylamino)phenyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
SMILESCNc1ccccc1C(=O)/C=C/c1ccc(N2CCCC2)cc1
InChIInChI=1S/C20H22N2O/c1-21-19-7-3-2-6-18(19)20(23)13-10-16-8-11-17(12-9-16)22-14-4-5-15-22/h2-3,6-13,21H,4-5,14-15H2,1H3/b13-10+
InChIKeyGGQCFYHCLASFBA-JLHYYAGUSA-N
XLogP4.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-chlorophenyl)-1-[2-(methylamino)phenyl]prop-2-en-1-one
CID 132918811
(E)-1-pyridin-4-yl-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 6108529
(E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 18363088
2-(methylamino)-7-[(E)-3-pyridin-4-ylprop-2-enoyl]cyclohepta-2,4,6-trien-1-one
CID 24824996
(E)-1-(4-methylsulfanylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 155385825
N-[2-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 175343363
(E)-1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 155385815
N,N-diethyl-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 175014113
(E)-1-(2-chlorophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 155677993
methyl (E)-4-[4-(azepan-1-yl)phenyl]but-3-enoate
CID 66634662
ethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate
CID 66815552
(E)-3-(4-piperidin-1-ylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 60590797

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(methylamino)phenyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-(methylamino)phenyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one (CID 101387457) is (E)-1-[2-(methylamino)phenyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(methylamino)phenyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(methylamino)phenyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one is CNc1ccccc1C(=O)/C=C/c1ccc(N2CCCC2)cc1.
What is the InChIKey of (E)-1-[2-(methylamino)phenyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one?
The InChIKey is GGQCFYHCLASFBA-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H22N2O/c1-21-19-7-3-2-6-18(19)20(23)13-10-16-8-11-17(12-9-16)22-14-4-5-15-22/h2-3,6-13,21H,4-5,14-15H2,1H3/b13-10+.
What are the key properties of (E)-1-[2-(methylamino)phenyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one?
(E)-1-[2-(methylamino)phenyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one has a molecular weight of 306.41 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(methylamino)phenyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 101387457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).