N-(3-aminopropyl)-N-benzyl-2-methyl-4-nitrobenzamide;hydrochloride

C18H22ClN3O3 — CID 120649298

IUPACN-(3-aminopropyl)-N-benzyl-2-methyl-4-nitrobenzamide;hydrochloride
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)N(CCCN)Cc1ccccc1.Cl
InChIInChI=1S/C18H21N3O3.ClH/c1-14-12-16(21(23)24)8-9-17(14)18(22)20(11-5-10-19)13-15-6-3-2-4-7-15;/h2-4,6-9,12H,5,10-11,13,19H2,1H3;1H
InChIKeyXUGMSDQTVSAGRQ-UHFFFAOYSA-N
MW363.85 g/mol
LogP3.32
Rot. Bonds7

About N-(3-aminopropyl)-N-benzyl-2-methyl-4-nitrobenzamide;hydrochloride

N-(3-aminopropyl)-N-benzyl-2-methyl-4-nitrobenzamide;hydrochloride (PubChem CID 120649298) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-benzyl-2-methyl-4-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-benzyl-2-methyl-4-nitrobenzamide;hydrochloride
PubChem CID120649298
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC NameN-(3-aminopropyl)-N-benzyl-2-methyl-4-nitrobenzamide;hydrochloride
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)N(CCCN)Cc1ccccc1.Cl
InChIInChI=1S/C18H21N3O3.ClH/c1-14-12-16(21(23)24)8-9-17(14)18(22)20(11-5-10-19)13-15-6-3-2-4-7-15;/h2-4,6-9,12H,5,10-11,13,19H2,1H3;1H
InChIKeyXUGMSDQTVSAGRQ-UHFFFAOYSA-N
XLogP3.32
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-aminopropyl)-N-benzyl-2-methyl-3-nitrobenzamide
CID 120649508
N-(2-aminoethyl)-N,2-dimethyl-4-nitrobenzamide
CID 62682941
N-(3-aminopropyl)-N-benzyl-4-ethyl-3-nitrobenzamide;hydrochloride
CID 120649607
N-(3-aminopropyl)-N-benzyl-4-methylbenzamide
CID 107365954
N-(3-aminopropyl)-N-benzyl-2-methyl-5-methylsulfanylbenzamide
CID 120648399
N-(3-aminopropyl)-N-benzyl-2,5-dimethylfuran-3-carboxamide
CID 107366158
N-(3-aminopropyl)-N-benzyl-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120664274
N-(3-aminopropyl)-N-benzyl-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide;hydrochloride
CID 120649497
N-(3-aminopropyl)-N-benzyl-5-methylsulfanylfuran-2-carboxamide
CID 120649558
N-benzyl-4-nitro-N-(2-phenylethyl)benzamide
CID 26881227
N-(2-chloroethyl)-N-ethyl-2-methyl-4-nitrobenzamide
CID 55187034
N-(3-aminopropyl)-N-benzyl-6-methylpyridine-3-carboxamide;dihydrochloride
CID 120649613

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-benzyl-2-methyl-4-nitrobenzamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-N-benzyl-2-methyl-4-nitrobenzamide;hydrochloride (CID 120649298) is N-(3-aminopropyl)-N-benzyl-2-methyl-4-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-N-benzyl-2-methyl-4-nitrobenzamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-N-benzyl-2-methyl-4-nitrobenzamide;hydrochloride is Cc1cc([N+](=O)[O-])ccc1C(=O)N(CCCN)Cc1ccccc1.Cl.
What is the InChIKey of N-(3-aminopropyl)-N-benzyl-2-methyl-4-nitrobenzamide;hydrochloride?
The InChIKey is XUGMSDQTVSAGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3.ClH/c1-14-12-16(21(23)24)8-9-17(14)18(22)20(11-5-10-19)13-15-6-3-2-4-7-15;/h2-4,6-9,12H,5,10-11,13,19H2,1H3;1H.
What are the key properties of N-(3-aminopropyl)-N-benzyl-2-methyl-4-nitrobenzamide;hydrochloride?
N-(3-aminopropyl)-N-benzyl-2-methyl-4-nitrobenzamide;hydrochloride has a molecular weight of 363.85 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-benzyl-2-methyl-4-nitrobenzamide;hydrochloride is sourced from PubChem (CID 120649298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).