1-butyl-N-[4-[(2-chloro-5-nitrophenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide

C22H23ClN4O5 — CID 17153481

IUPAC1-butyl-N-[4-[(2-chloro-5-nitrophenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1CC(C(=O)Nc2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)cc2)CC1=O
InChIInChI=1S/C22H23ClN4O5/c1-2-3-10-26-13-15(11-20(26)28)22(30)24-16-6-4-14(5-7-16)21(29)25-19-12-17(27(31)32)8-9-18(19)23/h4-9,12,15H,2-3,10-11,13H2,1H3,(H,24,30)(H,25,29)
InChIKeyFWHZHXTWRYRSPM-UHFFFAOYSA-N
MW458.90 g/mol
LogP4.09
Rot. Bonds8

About 1-butyl-N-[4-[(2-chloro-5-nitrophenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide

1-butyl-N-[4-[(2-chloro-5-nitrophenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 17153481) has the molecular formula C22H23ClN4O5 and a molecular weight of 458.90 g/mol. Its IUPAC name is 1-butyl-N-[4-[(2-chloro-5-nitrophenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[4-[(2-chloro-5-nitrophenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID17153481
Molecular FormulaC22H23ClN4O5
Molecular Weight458.90 g/mol
Exact Mass458.14
IUPAC Name1-butyl-N-[4-[(2-chloro-5-nitrophenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1CC(C(=O)Nc2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)cc2)CC1=O
InChIInChI=1S/C22H23ClN4O5/c1-2-3-10-26-13-15(11-20(26)28)22(30)24-16-6-4-14(5-7-16)21(29)25-19-12-17(27(31)32)8-9-18(19)23/h4-9,12,15H,2-3,10-11,13H2,1H3,(H,24,30)(H,25,29)
InChIKeyFWHZHXTWRYRSPM-UHFFFAOYSA-N
XLogP4.09
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(4-benzamido-2,5-dimethoxyphenyl)carbamoyl]phenyl]-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 17153604
(3S)-1-butyl-5-oxo-N-[4-(pyridin-4-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 41457449
methyl 4-[[4-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoyl]amino]benzoate
CID 17153521
N-[4-[(3-acetamidophenyl)carbamoyl]phenyl]-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 17153531
(3R)-N-(4-acetylphenyl)-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 9398255
1-butyl-N-[4-[(3-fluorophenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 17153467
N-[4-[(4-butan-2-ylphenyl)carbamoyl]phenyl]-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 17153451
N-[4-(butan-2-ylcarbamoyl)phenyl]-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 17153541
ethyl 2-[[4-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoyl]amino]benzoate
CID 17153507
1-[3-(dimethylamino)propyl]-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 108787329
1-butyl-N-[4-(dimethylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 17153547
(3S)-N-(4-bromophenyl)-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 9398060

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[4-[(2-chloro-5-nitrophenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-butyl-N-[4-[(2-chloro-5-nitrophenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide (CID 17153481) is 1-butyl-N-[4-[(2-chloro-5-nitrophenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-butyl-N-[4-[(2-chloro-5-nitrophenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-butyl-N-[4-[(2-chloro-5-nitrophenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide is CCCCN1CC(C(=O)Nc2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)cc2)CC1=O.
What is the InChIKey of 1-butyl-N-[4-[(2-chloro-5-nitrophenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is FWHZHXTWRYRSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O5/c1-2-3-10-26-13-15(11-20(26)28)22(30)24-16-6-4-14(5-7-16)21(29)25-19-12-17(27(31)32)8-9-18(19)23/h4-9,12,15H,2-3,10-11,13H2,1H3,(H,24,30)(H,25,29).
What are the key properties of 1-butyl-N-[4-[(2-chloro-5-nitrophenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide?
1-butyl-N-[4-[(2-chloro-5-nitrophenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 458.90 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[4-[(2-chloro-5-nitrophenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 17153481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).