N-(1-aminopropan-2-yl)-4-[(2-chlorophenyl)methylamino]-N-methyl-3-nitrobenzamide;hydrochloride

C18H22Cl2N4O3 — CID 119583080

IUPACN-(1-aminopropan-2-yl)-4-[(2-chlorophenyl)methylamino]-N-methyl-3-nitrobenzamide;hydrochloride
SMILESCC(CN)N(C)C(=O)c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C18H21ClN4O3.ClH/c1-12(10-20)22(2)18(24)13-7-8-16(17(9-13)23(25)26)21-11-14-5-3-4-6-15(14)19;/h3-9,12,21H,10-11,20H2,1-2H3;1H
InChIKeyLNQRTJMOHYKHMY-UHFFFAOYSA-N
MW413.31 g/mol
LogP3.70
Rot. Bonds7

About N-(1-aminopropan-2-yl)-4-[(2-chlorophenyl)methylamino]-N-methyl-3-nitrobenzamide;hydrochloride

N-(1-aminopropan-2-yl)-4-[(2-chlorophenyl)methylamino]-N-methyl-3-nitrobenzamide;hydrochloride (PubChem CID 119583080) has the molecular formula C18H22Cl2N4O3 and a molecular weight of 413.31 g/mol. Its IUPAC name is N-(1-aminopropan-2-yl)-4-[(2-chlorophenyl)methylamino]-N-methyl-3-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-(1-aminopropan-2-yl)-4-[(2-chlorophenyl)methylamino]-N-methyl-3-nitrobenzamide;hydrochloride
PubChem CID119583080
Molecular FormulaC18H22Cl2N4O3
Molecular Weight413.31 g/mol
Exact Mass412.11
IUPAC NameN-(1-aminopropan-2-yl)-4-[(2-chlorophenyl)methylamino]-N-methyl-3-nitrobenzamide;hydrochloride
SMILESCC(CN)N(C)C(=O)c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C18H21ClN4O3.ClH/c1-12(10-20)22(2)18(24)13-7-8-16(17(9-13)23(25)26)21-11-14-5-3-4-6-15(14)19;/h3-9,12,21H,10-11,20H2,1-2H3;1H
InChIKeyLNQRTJMOHYKHMY-UHFFFAOYSA-N
XLogP3.70
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 53.70
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-(1-aminopropan-2-yl)-4-[(2-chlorophenyl)methylamino]-N-methyl-3-nitrobenzamide;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

4-[(2-chlorophenyl)methylamino]-3-nitrobenzoate
CID 7062960
4-[(2-chlorophenyl)methylamino]-N-(1-cyclopropylethyl)-3-nitrobenzamide
CID 55385214
4-[(2-chlorophenyl)methylamino]-N-(4-methylphenyl)-3-nitrobenzamide
CID 4676214
[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]methanone
CID 119632608
4-[(2-chlorophenyl)methylamino]-N-(3-methoxyphenyl)-3-nitrobenzamide
CID 23857410
4-(ethylamino)-N-(1-methoxypropan-2-yl)-N-methyl-3-nitrobenzamide
CID 60793718
4-[(2-chlorophenyl)methylamino]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 56577359
4-[(2-chlorophenyl)methylamino]-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 27538218
4-[(2-chlorophenyl)methylamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide
CID 26881272
4-[(2-chlorophenyl)methylamino]-N'-[2-(2-fluorophenoxy)propanoyl]-3-nitrobenzohydrazide
CID 55342062
N'-[4-[(2-chlorophenyl)methylamino]-3-nitrobenzoyl]pyridine-3-carbohydrazide
CID 35150034
4-hydrazinyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 115987377

Frequently Asked Questions

What is the IUPAC name of N-(1-aminopropan-2-yl)-4-[(2-chlorophenyl)methylamino]-N-methyl-3-nitrobenzamide;hydrochloride?
The IUPAC name of N-(1-aminopropan-2-yl)-4-[(2-chlorophenyl)methylamino]-N-methyl-3-nitrobenzamide;hydrochloride (CID 119583080) is N-(1-aminopropan-2-yl)-4-[(2-chlorophenyl)methylamino]-N-methyl-3-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-(1-aminopropan-2-yl)-4-[(2-chlorophenyl)methylamino]-N-methyl-3-nitrobenzamide;hydrochloride?
The canonical SMILES for N-(1-aminopropan-2-yl)-4-[(2-chlorophenyl)methylamino]-N-methyl-3-nitrobenzamide;hydrochloride is CC(CN)N(C)C(=O)c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of N-(1-aminopropan-2-yl)-4-[(2-chlorophenyl)methylamino]-N-methyl-3-nitrobenzamide;hydrochloride?
The InChIKey is LNQRTJMOHYKHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3.ClH/c1-12(10-20)22(2)18(24)13-7-8-16(17(9-13)23(25)26)21-11-14-5-3-4-6-15(14)19;/h3-9,12,21H,10-11,20H2,1-2H3;1H.
What are the key properties of N-(1-aminopropan-2-yl)-4-[(2-chlorophenyl)methylamino]-N-methyl-3-nitrobenzamide;hydrochloride?
N-(1-aminopropan-2-yl)-4-[(2-chlorophenyl)methylamino]-N-methyl-3-nitrobenzamide;hydrochloride has a molecular weight of 413.31 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminopropan-2-yl)-4-[(2-chlorophenyl)methylamino]-N-methyl-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119583080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).