1-benzyl-N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide

C22H22N4O3 — CID 108923152

IUPAC1-benzyl-N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESN#CCC(=O)NCc1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1
InChIInChI=1S/C22H22N4O3/c23-11-10-20(27)24-13-16-6-8-19(9-7-16)25-22(29)18-12-21(28)26(15-18)14-17-4-2-1-3-5-17/h1-9,18H,10,12-15H2,(H,24,27)(H,25,29)
InChIKeyGLOMOUGUJXSZKI-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.20
Rot. Bonds7

About 1-benzyl-N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide

1-benzyl-N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 108923152) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-benzyl-N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID108923152
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name1-benzyl-N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESN#CCC(=O)NCc1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1
InChIInChI=1S/C22H22N4O3/c23-11-10-20(27)24-13-16-6-8-19(9-7-16)25-22(29)18-12-21(28)26(15-18)14-17-4-2-1-3-5-17/h1-9,18H,10,12-15H2,(H,24,27)(H,25,29)
InChIKeyGLOMOUGUJXSZKI-UHFFFAOYSA-N
XLogP2.20
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-N-(4-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 4811389
1-benzyl-N-(4-chloro-3-cyanophenyl)-5-oxopyrrolidine-3-carboxamide
CID 86913721
methyl 4-[[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 8018544
methyl 4-[[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 8018551
(3R)-1-benzyl-N-(4-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2506973
ethyl 4-[[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 8885570
(3R)-1-benzyl-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40606403
1-benzyl-N-[4-(difluoromethylsulfanyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 24819833
(3S)-1-benzyl-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 29128951
(3R)-1-[(4-methoxyphenyl)methyl]-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 35672749
N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 108923149
(3R)-1-benzyl-N-[4-(difluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 8502653

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-benzyl-N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide (CID 108923152) is 1-benzyl-N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide is N#CCC(=O)NCc1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1.
What is the InChIKey of 1-benzyl-N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is GLOMOUGUJXSZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c23-11-10-20(27)24-13-16-6-8-19(9-7-16)25-22(29)18-12-21(28)26(15-18)14-17-4-2-1-3-5-17/h1-9,18H,10,12-15H2,(H,24,27)(H,25,29).
What are the key properties of 1-benzyl-N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide?
1-benzyl-N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 108923152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).