4-methyl-3-nitro-N-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]benzamide

C20H22N4O4 — CID 42394048

IUPAC4-methyl-3-nitro-N-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]benzamide
SMILESCc1ccc(C(=O)NCC(=O)Nc2ccc(N3CCCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N4O4/c1-14-4-5-15(12-18(14)24(27)28)20(26)21-13-19(25)22-16-6-8-17(9-7-16)23-10-2-3-11-23/h4-9,12H,2-3,10-11,13H2,1H3,(H,21,26)(H,22,25)
InChIKeyGCUWUJGRTKPRGM-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.87
Rot. Bonds6

About 4-methyl-3-nitro-N-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]benzamide

4-methyl-3-nitro-N-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]benzamide (PubChem CID 42394048) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]benzamide
PubChem CID42394048
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name4-methyl-3-nitro-N-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]benzamide
SMILESCc1ccc(C(=O)NCC(=O)Nc2ccc(N3CCCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N4O4/c1-14-4-5-15(12-18(14)24(27)28)20(26)21-13-19(25)22-16-6-8-17(9-7-16)23-10-2-3-11-23/h4-9,12H,2-3,10-11,13H2,1H3,(H,21,26)(H,22,25)
InChIKeyGCUWUJGRTKPRGM-UHFFFAOYSA-N
XLogP2.87
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

N-[2-[4-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-4-methyl-3-nitrobenzamide
CID 24647270
4-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide
CID 2197356
4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide
CID 21229734
4-methyl-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide
CID 24574857
4-methyl-3,5-dinitro-N-(4-piperidin-1-ylphenyl)benzamide
CID 19174938
4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide
CID 17335340
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-methyl-3-nitrobenzoate
CID 7990377
4-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-nitrobenzamide
CID 99970857
4-methyl-3-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide
CID 55854679
4-methyl-N-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide
CID 16962883
N-[2-(4-tert-butylanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide
CID 112768467
1-[2-[(4-methyl-3-nitrobenzoyl)amino]acetyl]-N-phenylpiperidine-4-carboxamide
CID 41445973

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]benzamide?
The IUPAC name of 4-methyl-3-nitro-N-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]benzamide (CID 42394048) is 4-methyl-3-nitro-N-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]benzamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]benzamide?
The canonical SMILES for 4-methyl-3-nitro-N-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]benzamide is Cc1ccc(C(=O)NCC(=O)Nc2ccc(N3CCCC3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]benzamide?
The InChIKey is GCUWUJGRTKPRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-14-4-5-15(12-18(14)24(27)28)20(26)21-13-19(25)22-16-6-8-17(9-7-16)23-10-2-3-11-23/h4-9,12H,2-3,10-11,13H2,1H3,(H,21,26)(H,22,25).
What are the key properties of 4-methyl-3-nitro-N-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]benzamide?
4-methyl-3-nitro-N-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]benzamide has a molecular weight of 382.42 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]benzamide is sourced from PubChem (CID 42394048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).