N,N-dimethyl-3-nitro-4-(pyrrolidin-3-ylmethylamino)benzamide

C14H20N4O3 — CID 82993219

IUPACN,N-dimethyl-3-nitro-4-(pyrrolidin-3-ylmethylamino)benzamide
SMILESCN(C)C(=O)c1ccc(NCC2CCNC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N4O3/c1-17(2)14(19)11-3-4-12(13(7-11)18(20)21)16-9-10-5-6-15-8-10/h3-4,7,10,15-16H,5-6,8-9H2,1-2H3
InChIKeyLFBVODHYKFGRED-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.32
Rot. Bonds5

About N,N-dimethyl-3-nitro-4-(pyrrolidin-3-ylmethylamino)benzamide

N,N-dimethyl-3-nitro-4-(pyrrolidin-3-ylmethylamino)benzamide (PubChem CID 82993219) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is N,N-dimethyl-3-nitro-4-(pyrrolidin-3-ylmethylamino)benzamide.

Molecular Properties

Compound NameN,N-dimethyl-3-nitro-4-(pyrrolidin-3-ylmethylamino)benzamide
PubChem CID82993219
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC NameN,N-dimethyl-3-nitro-4-(pyrrolidin-3-ylmethylamino)benzamide
SMILESCN(C)C(=O)c1ccc(NCC2CCNC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N4O3/c1-17(2)14(19)11-3-4-12(13(7-11)18(20)21)16-9-10-5-6-15-8-10/h3-4,7,10,15-16H,5-6,8-9H2,1-2H3
InChIKeyLFBVODHYKFGRED-UHFFFAOYSA-N
XLogP1.32
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.32
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

N,N-dimethyl-3-nitro-4-(thiolan-3-ylmethylamino)benzamide
CID 107296627
N,N-dimethyl-3-nitro-4-(piperidin-4-ylamino)benzamide
CID 82993215
N,N-dimethyl-3-nitro-4-(thiolan-2-ylmethylamino)benzamide
CID 82992276
2-[4-(dimethylcarbamoyl)-2-nitroanilino]acetic acid
CID 82989393
4-[(2-amino-2-cyclopropylethyl)amino]-N,N-dimethyl-3-nitrobenzamide
CID 82993221
4-[(2-amino-2-oxoethyl)amino]-N,N-dimethyl-3-nitrobenzamide
CID 82989700
4-(cyclopropylamino)-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119534894
4-(1-cyclopropylpropan-2-ylamino)-N,N-dimethyl-3-nitrobenzamide
CID 82993209
4-[(1-aminocyclobutyl)methylamino]-N,N-dimethyl-3-nitrobenzamide
CID 103354037
3-[4-(dimethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid
CID 82989398
5-fluoro-2-nitro-N-[[(3R)-pyrrolidin-3-yl]methyl]aniline;hydrochloride
CID 66578178
4-hydroxy-N,N-dimethyl-3-nitrobenzamide
CID 82993461

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-nitro-4-(pyrrolidin-3-ylmethylamino)benzamide?
The IUPAC name of N,N-dimethyl-3-nitro-4-(pyrrolidin-3-ylmethylamino)benzamide (CID 82993219) is N,N-dimethyl-3-nitro-4-(pyrrolidin-3-ylmethylamino)benzamide.
What is the SMILES notation for N,N-dimethyl-3-nitro-4-(pyrrolidin-3-ylmethylamino)benzamide?
The canonical SMILES for N,N-dimethyl-3-nitro-4-(pyrrolidin-3-ylmethylamino)benzamide is CN(C)C(=O)c1ccc(NCC2CCNC2)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-dimethyl-3-nitro-4-(pyrrolidin-3-ylmethylamino)benzamide?
The InChIKey is LFBVODHYKFGRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-17(2)14(19)11-3-4-12(13(7-11)18(20)21)16-9-10-5-6-15-8-10/h3-4,7,10,15-16H,5-6,8-9H2,1-2H3.
What are the key properties of N,N-dimethyl-3-nitro-4-(pyrrolidin-3-ylmethylamino)benzamide?
N,N-dimethyl-3-nitro-4-(pyrrolidin-3-ylmethylamino)benzamide has a molecular weight of 292.34 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-nitro-4-(pyrrolidin-3-ylmethylamino)benzamide is sourced from PubChem (CID 82993219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).