N-(3-methoxyphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide

C18H19N3O4 — CID 2943253

IUPACN-(3-methoxyphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCOc1cccc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H19N3O4/c1-25-15-6-4-5-14(12-15)19-18(22)13-7-8-16(17(11-13)21(23)24)20-9-2-3-10-20/h4-8,11-12H,2-3,9-10H2,1H3,(H,19,22)
InChIKeyBFRWUCIWGKGCBL-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.46
Rot. Bonds5

About N-(3-methoxyphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide

N-(3-methoxyphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 2943253) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID2943253
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC NameN-(3-methoxyphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCOc1cccc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H19N3O4/c1-25-15-6-4-5-14(12-15)19-18(22)13-7-8-16(17(11-13)21(23)24)20-9-2-3-10-20/h4-8,11-12H,2-3,9-10H2,1H3,(H,19,22)
InChIKeyBFRWUCIWGKGCBL-UHFFFAOYSA-N
XLogP3.46
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.46
H-Bond Donors ≤ 51
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-methoxy-2-nitrophenyl)benzamide
CID 274249
Benzamide, N-(2-(diethylamino)ethyl)-4-(dimethylamino)-2-methoxy-5-nitro-, monohydrochloride
CID 2829605
N-(2,5-Dimethoxyphenyl)-4-nitrobenzamide
CID 532160
4-{[3-(3,5-dimethylpiperidin-1-yl)propyl]amino}-N-(3-methoxyphenyl)-3-nitrobenzamide
CID 16194189
N-(3-methoxyphenyl)-3-(4-nitrophenyl)-3-oxopropanamide
CID 829367
3-[(3-Methoxyphenyl)amino]-1-(3-nitrophenyl)-1-propanone
CID 877418
4-methoxy-N-{2-[(2-nitrophenyl)amino]ethyl}benzamide
CID 2957272
4-methoxy-N-[5-nitro-2-(1-pyrrolidinyl)phenyl]benzamide
CID 2966314
4-(4-Methoxyanilino)-3-nitrobenzamide
CID 4883496
4-Dimethylamino-N-(1-ethyl-pyrrolidin-2-ylmethyl)-2-methoxy-5-nitro-benzamide
CID 2861891
N-(3-methoxyphenyl)-3-nitrobenzamide
CID 306640
N-(3-methoxyphenyl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 2942448

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-(3-methoxyphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 2943253) is N-(3-methoxyphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-(3-methoxyphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-(3-methoxyphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide is COc1cccc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is BFRWUCIWGKGCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-25-15-6-4-5-14(12-15)19-18(22)13-7-8-16(17(11-13)21(23)24)20-9-2-3-10-20/h4-8,11-12H,2-3,9-10H2,1H3,(H,19,22).
What are the key properties of N-(3-methoxyphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-(3-methoxyphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 341.37 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 2943253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).