N-(5-amino-5-oxopentyl)-3-(methylamino)-4-nitrobenzamide

C13H18N4O4 — CID 106241069

IUPACN-(5-amino-5-oxopentyl)-3-(methylamino)-4-nitrobenzamide
SMILESCNc1cc(C(=O)NCCCCC(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O4/c1-15-10-8-9(5-6-11(10)17(20)21)13(19)16-7-3-2-4-12(14)18/h5-6,8,15H,2-4,7H2,1H3,(H2,14,18)(H,16,19)
InChIKeyPXGFTAFNRNXTLM-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.02
Rot. Bonds8

About N-(5-amino-5-oxopentyl)-3-(methylamino)-4-nitrobenzamide

N-(5-amino-5-oxopentyl)-3-(methylamino)-4-nitrobenzamide (PubChem CID 106241069) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is N-(5-amino-5-oxopentyl)-3-(methylamino)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(5-amino-5-oxopentyl)-3-(methylamino)-4-nitrobenzamide
PubChem CID106241069
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC NameN-(5-amino-5-oxopentyl)-3-(methylamino)-4-nitrobenzamide
SMILESCNc1cc(C(=O)NCCCCC(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O4/c1-15-10-8-9(5-6-11(10)17(20)21)13(19)16-7-3-2-4-12(14)18/h5-6,8,15H,2-4,7H2,1H3,(H2,14,18)(H,16,19)
InChIKeyPXGFTAFNRNXTLM-UHFFFAOYSA-N
XLogP1.02
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(5-amino-5-oxopentyl)-3-(methylamino)-4-nitrobenzamide 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

N-(3-amino-3-oxopropyl)-3-(methylamino)-4-nitrobenzamide
CID 55102981
N-[4-(dimethylamino)butyl]-3-(methylamino)-4-nitrobenzamide
CID 62682681
N-(5-amino-5-oxopentyl)-4-chloro-3-nitrobenzamide
CID 106235410
N-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62683031
3-(methylamino)-4-nitro-N-(2-propan-2-yloxyethyl)benzamide
CID 104765549
N-(1-amino-1-oxopropan-2-yl)-3-(methylamino)-4-nitrobenzamide
CID 62681035
N-(cyclobutylmethyl)-3-(methylamino)-4-nitrobenzamide
CID 62682663
3-(methylamino)-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 62680335
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
N-(6-amino-6-oxohexyl)-2,5-dinitrobenzamide
CID 91055481
4-(methylamino)-N-(3-methylsulfinylpropyl)-3-nitrobenzamide
CID 115621276
3-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide
CID 63962522

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-5-oxopentyl)-3-(methylamino)-4-nitrobenzamide?
The IUPAC name of N-(5-amino-5-oxopentyl)-3-(methylamino)-4-nitrobenzamide (CID 106241069) is N-(5-amino-5-oxopentyl)-3-(methylamino)-4-nitrobenzamide.
What is the SMILES notation for N-(5-amino-5-oxopentyl)-3-(methylamino)-4-nitrobenzamide?
The canonical SMILES for N-(5-amino-5-oxopentyl)-3-(methylamino)-4-nitrobenzamide is CNc1cc(C(=O)NCCCCC(N)=O)ccc1[N+](=O)[O-].
What is the InChIKey of N-(5-amino-5-oxopentyl)-3-(methylamino)-4-nitrobenzamide?
The InChIKey is PXGFTAFNRNXTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-15-10-8-9(5-6-11(10)17(20)21)13(19)16-7-3-2-4-12(14)18/h5-6,8,15H,2-4,7H2,1H3,(H2,14,18)(H,16,19).
What are the key properties of N-(5-amino-5-oxopentyl)-3-(methylamino)-4-nitrobenzamide?
N-(5-amino-5-oxopentyl)-3-(methylamino)-4-nitrobenzamide has a molecular weight of 294.31 g/mol, XLogP of 1.02, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-5-oxopentyl)-3-(methylamino)-4-nitrobenzamide is sourced from PubChem (CID 106241069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).