1-[4-[(1S)-1-[(4-amino-3-nitrophenyl)methylamino]ethyl]phenyl]pyrrolidin-2-one

C19H22N4O3 — CID 97258229

IUPAC1-[4-[(1S)-1-[(4-amino-3-nitrophenyl)methylamino]ethyl]phenyl]pyrrolidin-2-one
SMILESC[C@H](NCc1ccc(N)c([N+](=O)[O-])c1)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C19H22N4O3/c1-13(21-12-14-4-9-17(20)18(11-14)23(25)26)15-5-7-16(8-6-15)22-10-2-3-19(22)24/h4-9,11,13,21H,2-3,10,12,20H2,1H3/t13-/m0/s1
InChIKeyRQLWJMYZALJNIV-ZDUSSCGKSA-N
MW354.41 g/mol
LogP3.15
Rot. Bonds6

About 1-[4-[(1S)-1-[(4-amino-3-nitrophenyl)methylamino]ethyl]phenyl]pyrrolidin-2-one

1-[4-[(1S)-1-[(4-amino-3-nitrophenyl)methylamino]ethyl]phenyl]pyrrolidin-2-one (PubChem CID 97258229) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-[4-[(1S)-1-[(4-amino-3-nitrophenyl)methylamino]ethyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[(1S)-1-[(4-amino-3-nitrophenyl)methylamino]ethyl]phenyl]pyrrolidin-2-one
PubChem CID97258229
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name1-[4-[(1S)-1-[(4-amino-3-nitrophenyl)methylamino]ethyl]phenyl]pyrrolidin-2-one
SMILESC[C@H](NCc1ccc(N)c([N+](=O)[O-])c1)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C19H22N4O3/c1-13(21-12-14-4-9-17(20)18(11-14)23(25)26)15-5-7-16(8-6-15)22-10-2-3-19(22)24/h4-9,11,13,21H,2-3,10,12,20H2,1H3/t13-/m0/s1
InChIKeyRQLWJMYZALJNIV-ZDUSSCGKSA-N
XLogP3.15
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 48826366
N-[(4-methyl-3-nitrophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine
CID 91647369
1-[4-[(1,1-difluoropropan-2-ylamino)methyl]phenyl]pyrrolidin-2-one
CID 102867991
1-[4-[(1S)-1-[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 97103499
3-nitro-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]benzonitrile
CID 26437129
1-[4-[(1R)-1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 97333778
1-[4-[(1S)-1-[(3-methylimidazol-4-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 124692405
1-[4-[1-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 166198033
1-[4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one
CID 133436361
1-[4-[1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 48826332
1-[4-[1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 84598087
1-[4-[(pentan-2-ylamino)methyl]phenyl]pyrrolidin-2-one
CID 43203969

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S)-1-[(4-amino-3-nitrophenyl)methylamino]ethyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[(1S)-1-[(4-amino-3-nitrophenyl)methylamino]ethyl]phenyl]pyrrolidin-2-one (CID 97258229) is 1-[4-[(1S)-1-[(4-amino-3-nitrophenyl)methylamino]ethyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[(1S)-1-[(4-amino-3-nitrophenyl)methylamino]ethyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[(1S)-1-[(4-amino-3-nitrophenyl)methylamino]ethyl]phenyl]pyrrolidin-2-one is C[C@H](NCc1ccc(N)c([N+](=O)[O-])c1)c1ccc(N2CCCC2=O)cc1.
What is the InChIKey of 1-[4-[(1S)-1-[(4-amino-3-nitrophenyl)methylamino]ethyl]phenyl]pyrrolidin-2-one?
The InChIKey is RQLWJMYZALJNIV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-13(21-12-14-4-9-17(20)18(11-14)23(25)26)15-5-7-16(8-6-15)22-10-2-3-19(22)24/h4-9,11,13,21H,2-3,10,12,20H2,1H3/t13-/m0/s1.
What are the key properties of 1-[4-[(1S)-1-[(4-amino-3-nitrophenyl)methylamino]ethyl]phenyl]pyrrolidin-2-one?
1-[4-[(1S)-1-[(4-amino-3-nitrophenyl)methylamino]ethyl]phenyl]pyrrolidin-2-one has a molecular weight of 354.41 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S)-1-[(4-amino-3-nitrophenyl)methylamino]ethyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 97258229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).