N-methyl-3-nitro-4-[[(2S)-1-pyrrolidin-1-ylbutan-2-yl]amino]benzamide

C16H24N4O3 — CID 95772387

IUPACN-methyl-3-nitro-4-[[(2S)-1-pyrrolidin-1-ylbutan-2-yl]amino]benzamide
SMILESCC[C@@H](CN1CCCC1)Nc1ccc(C(=O)NC)cc1[N+](=O)[O-]
InChIInChI=1S/C16H24N4O3/c1-3-13(11-19-8-4-5-9-19)18-14-7-6-12(16(21)17-2)10-15(14)20(22)23/h6-7,10,13,18H,3-5,8-9,11H2,1-2H3,(H,17,21)/t13-/m0/s1
InChIKeyWGSVCHBOXQBCCQ-ZDUSSCGKSA-N
MW320.39 g/mol
LogP2.24
Rot. Bonds7

About N-methyl-3-nitro-4-[[(2S)-1-pyrrolidin-1-ylbutan-2-yl]amino]benzamide

N-methyl-3-nitro-4-[[(2S)-1-pyrrolidin-1-ylbutan-2-yl]amino]benzamide (PubChem CID 95772387) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is N-methyl-3-nitro-4-[[(2S)-1-pyrrolidin-1-ylbutan-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-3-nitro-4-[[(2S)-1-pyrrolidin-1-ylbutan-2-yl]amino]benzamide
PubChem CID95772387
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC NameN-methyl-3-nitro-4-[[(2S)-1-pyrrolidin-1-ylbutan-2-yl]amino]benzamide
SMILESCC[C@@H](CN1CCCC1)Nc1ccc(C(=O)NC)cc1[N+](=O)[O-]
InChIInChI=1S/C16H24N4O3/c1-3-13(11-19-8-4-5-9-19)18-14-7-6-12(16(21)17-2)10-15(14)20(22)23/h6-7,10,13,18H,3-5,8-9,11H2,1-2H3,(H,17,21)/t13-/m0/s1
InChIKeyWGSVCHBOXQBCCQ-ZDUSSCGKSA-N
XLogP2.24
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.24
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'}

Analyze N-methyl-3-nitro-4-[[(2S)-1-pyrrolidin-1-ylbutan-2-yl]amino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1-hydroxypentan-3-ylamino)-N-methyl-3-nitrobenzamide
CID 115644193
N-ethyl-4-(1-hydroxybutan-2-ylamino)-3-nitrobenzamide
CID 82989906
4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide
CID 78969779
4-(1-cyclobutylethylamino)-N-methyl-3-nitrobenzamide
CID 115766672
N,N-dimethyl-3-nitro-4-(pentan-3-ylamino)benzamide
CID 82993205
1-[4-(1-hydroxybutan-2-ylamino)-3-nitrophenyl]ethanone
CID 47100912
4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide
CID 78969756
N-methyl-4-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzamide
CID 115637675
4-(4-hydroxybutan-2-ylamino)-N-methyl-3-nitrobenzamide
CID 78997172
4-(1-methoxypropan-2-ylamino)-N-methyl-3-nitrobenzamide
CID 78977308
N-methyl-4-nitro-3-(pent-1-yn-3-ylamino)benzamide
CID 106231377
4,4-dimethyl-3-[4-(methylcarbamoyl)-2-nitroanilino]pentanoic acid
CID 175423902

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-nitro-4-[[(2S)-1-pyrrolidin-1-ylbutan-2-yl]amino]benzamide?
The IUPAC name of N-methyl-3-nitro-4-[[(2S)-1-pyrrolidin-1-ylbutan-2-yl]amino]benzamide (CID 95772387) is N-methyl-3-nitro-4-[[(2S)-1-pyrrolidin-1-ylbutan-2-yl]amino]benzamide.
What is the SMILES notation for N-methyl-3-nitro-4-[[(2S)-1-pyrrolidin-1-ylbutan-2-yl]amino]benzamide?
The canonical SMILES for N-methyl-3-nitro-4-[[(2S)-1-pyrrolidin-1-ylbutan-2-yl]amino]benzamide is CC[C@@H](CN1CCCC1)Nc1ccc(C(=O)NC)cc1[N+](=O)[O-].
What is the InChIKey of N-methyl-3-nitro-4-[[(2S)-1-pyrrolidin-1-ylbutan-2-yl]amino]benzamide?
The InChIKey is WGSVCHBOXQBCCQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-3-13(11-19-8-4-5-9-19)18-14-7-6-12(16(21)17-2)10-15(14)20(22)23/h6-7,10,13,18H,3-5,8-9,11H2,1-2H3,(H,17,21)/t13-/m0/s1.
What are the key properties of N-methyl-3-nitro-4-[[(2S)-1-pyrrolidin-1-ylbutan-2-yl]amino]benzamide?
N-methyl-3-nitro-4-[[(2S)-1-pyrrolidin-1-ylbutan-2-yl]amino]benzamide has a molecular weight of 320.39 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-nitro-4-[[(2S)-1-pyrrolidin-1-ylbutan-2-yl]amino]benzamide is sourced from PubChem (CID 95772387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).