3-[[2-(4-nitrophenyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide

C19H20N4O4 — CID 41269411

IUPAC3-[[2-(4-nitrophenyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide
SMILESNC(=O)c1ccc(N2CCCC2)c(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H20N4O4/c20-19(25)14-5-8-17(22-9-1-2-10-22)16(12-14)21-18(24)11-13-3-6-15(7-4-13)23(26)27/h3-8,12H,1-2,9-11H2,(H2,20,25)(H,21,24)
InChIKeyMKUGBGOBPXFPCQ-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.48
Rot. Bonds6

About 3-[[2-(4-nitrophenyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide

3-[[2-(4-nitrophenyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide (PubChem CID 41269411) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is 3-[[2-(4-nitrophenyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name3-[[2-(4-nitrophenyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide
PubChem CID41269411
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name3-[[2-(4-nitrophenyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide
SMILESNC(=O)c1ccc(N2CCCC2)c(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H20N4O4/c20-19(25)14-5-8-17(22-9-1-2-10-22)16(12-14)21-18(24)11-13-3-6-15(7-4-13)23(26)27/h3-8,12H,1-2,9-11H2,(H2,20,25)(H,21,24)
InChIKeyMKUGBGOBPXFPCQ-UHFFFAOYSA-N
XLogP2.48
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.48
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

3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 24614147
3-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]-4-piperidin-1-ylbenzamide
CID 55553417
N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide
CID 2966063
4-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1421990
3-[(4-chlorophenyl)methylcarbamoylamino]-4-piperidin-1-ylbenzamide
CID 47818113
3-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 46700238
3-[(4-methylbenzoyl)amino]-4-pyrrolidin-1-ylbenzamide
CID 17470127
2-(5-nitro-2-pyrrolidin-1-ylphenyl)acetic acid
CID 70552620
3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-4-piperidin-1-ylbenzamide
CID 51631214
3-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-4-piperidin-1-ylbenzamide
CID 55909801
3-[[2-(4-iodophenoxy)acetyl]amino]-4-piperidin-1-ylbenzamide
CID 55553639
(4-nitrophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate
CID 3416558

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-nitrophenyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of 3-[[2-(4-nitrophenyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide (CID 41269411) is 3-[[2-(4-nitrophenyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 3-[[2-(4-nitrophenyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 3-[[2-(4-nitrophenyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide is NC(=O)c1ccc(N2CCCC2)c(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-[[2-(4-nitrophenyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide?
The InChIKey is MKUGBGOBPXFPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4/c20-19(25)14-5-8-17(22-9-1-2-10-22)16(12-14)21-18(24)11-13-3-6-15(7-4-13)23(26)27/h3-8,12H,1-2,9-11H2,(H2,20,25)(H,21,24).
What are the key properties of 3-[[2-(4-nitrophenyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide?
3-[[2-(4-nitrophenyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 368.39 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-nitrophenyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 41269411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).