1-[4-[(4-aminophenyl)methyl]phenyl]-4-ethynylpyrrolidin-2-one

C19H18N2O — CID 168502773

IUPAC1-[4-[(4-aminophenyl)methyl]phenyl]-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ccc(Cc3ccc(N)cc3)cc2)C1
InChIInChI=1S/C19H18N2O/c1-2-14-12-19(22)21(13-14)18-9-5-16(6-10-18)11-15-3-7-17(20)8-4-15/h1,3-10,14H,11-13,20H2
InChIKeyZAWFVESHJZSWFW-UHFFFAOYSA-N
MW290.37 g/mol
LogP2.85
Rot. Bonds3

About 1-[4-[(4-aminophenyl)methyl]phenyl]-4-ethynylpyrrolidin-2-one

1-[4-[(4-aminophenyl)methyl]phenyl]-4-ethynylpyrrolidin-2-one (PubChem CID 168502773) has the molecular formula C19H18N2O and a molecular weight of 290.37 g/mol. Its IUPAC name is 1-[4-[(4-aminophenyl)methyl]phenyl]-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[(4-aminophenyl)methyl]phenyl]-4-ethynylpyrrolidin-2-one
PubChem CID168502773
Molecular FormulaC19H18N2O
Molecular Weight290.37 g/mol
Exact Mass290.14
IUPAC Name1-[4-[(4-aminophenyl)methyl]phenyl]-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ccc(Cc3ccc(N)cc3)cc2)C1
InChIInChI=1S/C19H18N2O/c1-2-14-12-19(22)21(13-14)18-9-5-16(6-10-18)11-15-3-7-17(20)8-4-15/h1,3-10,14H,11-13,20H2
InChIKeyZAWFVESHJZSWFW-UHFFFAOYSA-N
XLogP2.85
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one
CID 168501132
1-[4-[(4-aminophenyl)methyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 168698337
1-(3-amino-4-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501179
1-(5-amino-2-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168502286
4-amino-1-(4-benzylphenyl)pyrrolidin-2-one
CID 168701095
1-(6-bromo-3-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168502280
1-(3,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502729
2-[3-(4-ethynyl-2-oxopyrrolidin-1-yl)phenyl]acetic acid
CID 168502817
1-(3-bromo-4-fluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502147
N-[4-(4-ethynyl-2-oxopyrrolidin-1-yl)phenyl]-2,2-dimethylpropanamide
CID 168500213
1-(3-chloro-5-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501294
5-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile
CID 168502281

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-aminophenyl)methyl]phenyl]-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-[4-[(4-aminophenyl)methyl]phenyl]-4-ethynylpyrrolidin-2-one (CID 168502773) is 1-[4-[(4-aminophenyl)methyl]phenyl]-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-[4-[(4-aminophenyl)methyl]phenyl]-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-[4-[(4-aminophenyl)methyl]phenyl]-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2ccc(Cc3ccc(N)cc3)cc2)C1.
What is the InChIKey of 1-[4-[(4-aminophenyl)methyl]phenyl]-4-ethynylpyrrolidin-2-one?
The InChIKey is ZAWFVESHJZSWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O/c1-2-14-12-19(22)21(13-14)18-9-5-16(6-10-18)11-15-3-7-17(20)8-4-15/h1,3-10,14H,11-13,20H2.
What are the key properties of 1-[4-[(4-aminophenyl)methyl]phenyl]-4-ethynylpyrrolidin-2-one?
1-[4-[(4-aminophenyl)methyl]phenyl]-4-ethynylpyrrolidin-2-one has a molecular weight of 290.37 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-aminophenyl)methyl]phenyl]-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168502773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).