N-(3-aminopropyl)-N-benzyl-2-(2-nitrophenyl)acetamide;hydrochloride

C18H22ClN3O3 — CID 120649021

IUPACN-(3-aminopropyl)-N-benzyl-2-(2-nitrophenyl)acetamide;hydrochloride
SMILESCl.NCCCN(Cc1ccccc1)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O3.ClH/c19-11-6-12-20(14-15-7-2-1-3-8-15)18(22)13-16-9-4-5-10-17(16)21(23)24;/h1-5,7-10H,6,11-14,19H2;1H
InChIKeyZHWAUOHDEPNPPG-UHFFFAOYSA-N
MW363.84 g/mol
LogP2.94
Rot. Bonds8

About N-(3-aminopropyl)-N-benzyl-2-(2-nitrophenyl)acetamide;hydrochloride

N-(3-aminopropyl)-N-benzyl-2-(2-nitrophenyl)acetamide;hydrochloride (PubChem CID 120649021) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.84 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-benzyl-2-(2-nitrophenyl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-benzyl-2-(2-nitrophenyl)acetamide;hydrochloride
PubChem CID120649021
Molecular FormulaC18H22ClN3O3
Molecular Weight363.84 g/mol
Exact Mass363.13
IUPAC NameN-(3-aminopropyl)-N-benzyl-2-(2-nitrophenyl)acetamide;hydrochloride
SMILESCl.NCCCN(Cc1ccccc1)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O3.ClH/c19-11-6-12-20(14-15-7-2-1-3-8-15)18(22)13-16-9-4-5-10-17(16)21(23)24;/h1-5,7-10H,6,11-14,19H2;1H
InChIKeyZHWAUOHDEPNPPG-UHFFFAOYSA-N
XLogP2.94
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.84
LogP ≤ 52.94
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-(2-aminoethyl)-N-ethyl-2-(2-nitrophenyl)acetamide
CID 82354411
N-(3-aminopropyl)-N-benzyl-2-methyl-3-nitrobenzamide
CID 120649508
N-(3-aminopropyl)-N-benzyl-4-ethyl-3-nitrobenzamide;hydrochloride
CID 120649607
N-(3-aminopropyl)-N-benzyl-2-methylsulfonylacetamide
CID 107366137
N-(3-aminopropyl)-N-benzyl-2-tert-butylsulfanylacetamide
CID 107365756
N-(3-aminopropyl)-N-benzyl-2-methylsulfanylacetamide
CID 107366128
N-(3-aminopropyl)-N-benzyl-2-phenoxyacetamide;hydrochloride
CID 120649017
N-(3-aminopropyl)-N-benzyl-2-(1-methylpyrazol-4-yl)acetamide
CID 120649709
2-[2-[3-aminopropyl(benzyl)amino]-2-oxoethyl]sulfanylacetamide
CID 120649057
2-[[2-(2-nitrophenyl)acetyl]-propylamino]acetic acid
CID 61012209
3-[ethyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid
CID 61007834
4-(2-nitrophenyl)butan-1-amine;hydrochloride
CID 11322189

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-benzyl-2-(2-nitrophenyl)acetamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-N-benzyl-2-(2-nitrophenyl)acetamide;hydrochloride (CID 120649021) is N-(3-aminopropyl)-N-benzyl-2-(2-nitrophenyl)acetamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-N-benzyl-2-(2-nitrophenyl)acetamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-N-benzyl-2-(2-nitrophenyl)acetamide;hydrochloride is Cl.NCCCN(Cc1ccccc1)C(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(3-aminopropyl)-N-benzyl-2-(2-nitrophenyl)acetamide;hydrochloride?
The InChIKey is ZHWAUOHDEPNPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3.ClH/c19-11-6-12-20(14-15-7-2-1-3-8-15)18(22)13-16-9-4-5-10-17(16)21(23)24;/h1-5,7-10H,6,11-14,19H2;1H.
What are the key properties of N-(3-aminopropyl)-N-benzyl-2-(2-nitrophenyl)acetamide;hydrochloride?
N-(3-aminopropyl)-N-benzyl-2-(2-nitrophenyl)acetamide;hydrochloride has a molecular weight of 363.84 g/mol, XLogP of 2.94, 8 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-(2-nitrophenyl)acetamide;hydrochloride is sourced from PubChem (CID 120649021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).