2-(2-methyl-3-nitroanilino)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide

C21H24N4O4 — CID 29459287

IUPAC2-(2-methyl-3-nitroanilino)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
SMILESCc1c(NCC(=O)NCc2ccc(C(=O)N3CCCC3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C21H24N4O4/c1-15-18(5-4-6-19(15)25(28)29)22-14-20(26)23-13-16-7-9-17(10-8-16)21(27)24-11-2-3-12-24/h4-10,22H,2-3,11-14H2,1H3,(H,23,26)
InChIKeyNWBAYQGSWPQSLE-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.87
Rot. Bonds7

About 2-(2-methyl-3-nitroanilino)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide

2-(2-methyl-3-nitroanilino)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide (PubChem CID 29459287) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-(2-methyl-3-nitroanilino)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(2-methyl-3-nitroanilino)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
PubChem CID29459287
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name2-(2-methyl-3-nitroanilino)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
SMILESCc1c(NCC(=O)NCc2ccc(C(=O)N3CCCC3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C21H24N4O4/c1-15-18(5-4-6-19(15)25(28)29)22-14-20(26)23-13-16-7-9-17(10-8-16)21(27)24-11-2-3-12-24/h4-10,22H,2-3,11-14H2,1H3,(H,23,26)
InChIKeyNWBAYQGSWPQSLE-UHFFFAOYSA-N
XLogP2.87
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.87
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

2-(2-nitrophenyl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 18153736
2-(2-ethylanilino)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 29463689
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-methyl-3-nitrobenzoate
CID 32970671
2-nitro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 32682697
2-[5-chloro-2-(pyrrolidine-1-carbonyl)anilino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 60536259
2-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 55898307
4-(azepan-1-ylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide
CID 43924817
4-nitro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 32627467
4-[[2-(2-methyl-3-nitroanilino)acetyl]amino]benzamide
CID 37479645
2-(3-acetamido-2-methylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
CID 34067918
N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(2-methyl-3-nitroanilino)acetamide
CID 27056903
1-(4-fluorobenzoyl)-N-(2-methyl-3-nitrophenyl)piperidine-4-carboxamide
CID 17223933

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-nitroanilino)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(2-methyl-3-nitroanilino)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide (CID 29459287) is 2-(2-methyl-3-nitroanilino)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(2-methyl-3-nitroanilino)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(2-methyl-3-nitroanilino)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide is Cc1c(NCC(=O)NCc2ccc(C(=O)N3CCCC3)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-methyl-3-nitroanilino)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide?
The InChIKey is NWBAYQGSWPQSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-15-18(5-4-6-19(15)25(28)29)22-14-20(26)23-13-16-7-9-17(10-8-16)21(27)24-11-2-3-12-24/h4-10,22H,2-3,11-14H2,1H3,(H,23,26).
What are the key properties of 2-(2-methyl-3-nitroanilino)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide?
2-(2-methyl-3-nitroanilino)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide has a molecular weight of 396.45 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-nitroanilino)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide is sourced from PubChem (CID 29459287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).