N-(3-aminobutyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride

C20H25ClN4O4 — CID 119495478

IUPACN-(3-aminobutyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride
SMILESCC(N)CCNC(=O)c1ccccc1C(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C20H24N4O4.ClH/c1-13(21)10-11-22-20(26)16-7-5-4-6-15(16)19(25)14-8-9-17(23(2)3)18(12-14)24(27)28;/h4-9,12-13H,10-11,21H2,1-3H3,(H,22,26);1H
InChIKeyHNRQHKYGOSNFKV-UHFFFAOYSA-N
MW420.90 g/mol
LogP2.78
Rot. Bonds8

About N-(3-aminobutyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride

N-(3-aminobutyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride (PubChem CID 119495478) has the molecular formula C20H25ClN4O4 and a molecular weight of 420.90 g/mol. Its IUPAC name is N-(3-aminobutyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminobutyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride
PubChem CID119495478
Molecular FormulaC20H25ClN4O4
Molecular Weight420.90 g/mol
Exact Mass420.16
IUPAC NameN-(3-aminobutyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride
SMILESCC(N)CCNC(=O)c1ccccc1C(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C20H24N4O4.ClH/c1-13(21)10-11-22-20(26)16-7-5-4-6-15(16)19(25)14-8-9-17(23(2)3)18(12-14)24(27)28;/h4-9,12-13H,10-11,21H2,1-3H3,(H,22,26);1H
InChIKeyHNRQHKYGOSNFKV-UHFFFAOYSA-N
XLogP2.78
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(3-aminobutyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride 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-[(2S)-1-aminopropan-2-yl]-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride
CID 120506662
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[2-(ethylamino)ethyl]benzamide
CID 119505274
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-methylbutan-2-yl)benzamide
CID 55546853
N-(cyclopropylmethyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide
CID 34832562
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-phenylprop-2-ynyl)benzamide
CID 55546508
2-[4-(dimethylamino)-3-nitrobenzoyl]benzoic acid
CID 3391041
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-phenylmethoxybenzamide
CID 32581309
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 86906390
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(3-fluorophenyl)methyl]benzamide
CID 55596255
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(thiophen-3-ylmethyl)benzamide
CID 55689206
N-(dicyclopropylmethyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide
CID 55547192
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]benzamide
CID 55869932

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride?
The IUPAC name of N-(3-aminobutyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride (CID 119495478) is N-(3-aminobutyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride.
What is the SMILES notation for N-(3-aminobutyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride?
The canonical SMILES for N-(3-aminobutyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride is CC(N)CCNC(=O)c1ccccc1C(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of N-(3-aminobutyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride?
The InChIKey is HNRQHKYGOSNFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4.ClH/c1-13(21)10-11-22-20(26)16-7-5-4-6-15(16)19(25)14-8-9-17(23(2)3)18(12-14)24(27)28;/h4-9,12-13H,10-11,21H2,1-3H3,(H,22,26);1H.
What are the key properties of N-(3-aminobutyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride?
N-(3-aminobutyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride has a molecular weight of 420.90 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride is sourced from PubChem (CID 119495478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).