N-methyl-4-nitro-3-(pyrrolidin-2-ylmethylamino)benzamide

C13H18N4O3 — CID 82989014

IUPACN-methyl-4-nitro-3-(pyrrolidin-2-ylmethylamino)benzamide
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(NCC2CCCN2)c1
InChIInChI=1S/C13H18N4O3/c1-14-13(18)9-4-5-12(17(19)20)11(7-9)16-8-10-3-2-6-15-10/h4-5,7,10,15-16H,2-3,6,8H2,1H3,(H,14,18)
InChIKeyOVUZLYKTTMRWCW-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.12
Rot. Bonds5

About N-methyl-4-nitro-3-(pyrrolidin-2-ylmethylamino)benzamide

N-methyl-4-nitro-3-(pyrrolidin-2-ylmethylamino)benzamide (PubChem CID 82989014) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is N-methyl-4-nitro-3-(pyrrolidin-2-ylmethylamino)benzamide.

Molecular Properties

Compound NameN-methyl-4-nitro-3-(pyrrolidin-2-ylmethylamino)benzamide
PubChem CID82989014
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC NameN-methyl-4-nitro-3-(pyrrolidin-2-ylmethylamino)benzamide
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(NCC2CCCN2)c1
InChIInChI=1S/C13H18N4O3/c1-14-13(18)9-4-5-12(17(19)20)11(7-9)16-8-10-3-2-6-15-10/h4-5,7,10,15-16H,2-3,6,8H2,1H3,(H,14,18)
InChIKeyOVUZLYKTTMRWCW-UHFFFAOYSA-N
XLogP1.12
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.12
H-Bond Donors ≤ 53
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-methyl-4-nitro-3-(oxan-4-ylmethylamino)benzamide
CID 82993045
N,4-dimethyl-3-(piperidin-2-ylmethylamino)benzamide
CID 106633432
5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 62378347
4-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 55084346
N-methyl-3-nitro-4-[(5-oxopyrrolidin-2-yl)methylamino]benzamide
CID 78962011
3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119512053
4-ethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119514180
N-methyl-4-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide
CID 82992823
3-methoxy-4-nitro-N-(piperidin-2-ylmethyl)benzamide
CID 115736888
3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-N-methyl-4-nitrobenzamide
CID 106277693
3-[(2-hydroxy-2-methylbutyl)amino]-N-methyl-4-nitrobenzamide
CID 82988605
3-(6-hydroxyhexylamino)-N-methyl-4-nitrobenzamide
CID 107848870

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-nitro-3-(pyrrolidin-2-ylmethylamino)benzamide?
The IUPAC name of N-methyl-4-nitro-3-(pyrrolidin-2-ylmethylamino)benzamide (CID 82989014) is N-methyl-4-nitro-3-(pyrrolidin-2-ylmethylamino)benzamide.
What is the SMILES notation for N-methyl-4-nitro-3-(pyrrolidin-2-ylmethylamino)benzamide?
The canonical SMILES for N-methyl-4-nitro-3-(pyrrolidin-2-ylmethylamino)benzamide is CNC(=O)c1ccc([N+](=O)[O-])c(NCC2CCCN2)c1.
What is the InChIKey of N-methyl-4-nitro-3-(pyrrolidin-2-ylmethylamino)benzamide?
The InChIKey is OVUZLYKTTMRWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-14-13(18)9-4-5-12(17(19)20)11(7-9)16-8-10-3-2-6-15-10/h4-5,7,10,15-16H,2-3,6,8H2,1H3,(H,14,18).
What are the key properties of N-methyl-4-nitro-3-(pyrrolidin-2-ylmethylamino)benzamide?
N-methyl-4-nitro-3-(pyrrolidin-2-ylmethylamino)benzamide has a molecular weight of 278.31 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-nitro-3-(pyrrolidin-2-ylmethylamino)benzamide is sourced from PubChem (CID 82989014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).