N-(3-aminopropyl)-N-benzyl-2-methyl-3-nitrobenzamide

C18H21N3O3 — CID 120649508

IUPACN-(3-aminopropyl)-N-benzyl-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)N(CCCN)Cc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O3/c1-14-16(9-5-10-17(14)21(23)24)18(22)20(12-6-11-19)13-15-7-3-2-4-8-15/h2-5,7-10H,6,11-13,19H2,1H3
InChIKeyMIMOKCYUYISOFI-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.89
Rot. Bonds7

About N-(3-aminopropyl)-N-benzyl-2-methyl-3-nitrobenzamide

N-(3-aminopropyl)-N-benzyl-2-methyl-3-nitrobenzamide (PubChem CID 120649508) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-benzyl-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-benzyl-2-methyl-3-nitrobenzamide
PubChem CID120649508
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC NameN-(3-aminopropyl)-N-benzyl-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)N(CCCN)Cc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O3/c1-14-16(9-5-10-17(14)21(23)24)18(22)20(12-6-11-19)13-15-7-3-2-4-8-15/h2-5,7-10H,6,11-13,19H2,1H3
InChIKeyMIMOKCYUYISOFI-UHFFFAOYSA-N
XLogP2.89
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.89
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

[2-(dibenzylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7382347
N-(3-aminopropyl)-N-benzyl-2-methyl-4-nitrobenzamide;hydrochloride
CID 120649298
N-(3-aminopropyl)-N-benzyl-2-(2-nitrophenyl)acetamide;hydrochloride
CID 120649021
2-[carboxymethyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid
CID 63646247
N-(3-aminopropyl)-N-benzyl-4-ethyl-3-nitrobenzamide;hydrochloride
CID 120649607
N-(3-chloropropyl)-N-ethyl-2-methyl-3-nitrobenzamide
CID 113469119
N-(3-aminopropyl)-N-benzyl-4-methylbenzamide
CID 107365954
4-[methyl-(2-methyl-3-nitrobenzoyl)amino]butanoic acid
CID 43235387
N-(3-aminopropyl)-N-benzyl-2,5-dimethylfuran-3-carboxamide
CID 107366158
N-(4-aminobutyl)-2-methyl-3-nitrobenzamide
CID 60895227
N-(3-aminopropyl)-N-benzyl-2-methyl-6-nitrobenzenesulfonamide;hydrochloride
CID 120664281
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-benzyl-2-methyl-3-nitrobenzamide?
The IUPAC name of N-(3-aminopropyl)-N-benzyl-2-methyl-3-nitrobenzamide (CID 120649508) is N-(3-aminopropyl)-N-benzyl-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-benzyl-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-benzyl-2-methyl-3-nitrobenzamide is Cc1c(C(=O)N(CCCN)Cc2ccccc2)cccc1[N+](=O)[O-].
What is the InChIKey of N-(3-aminopropyl)-N-benzyl-2-methyl-3-nitrobenzamide?
The InChIKey is MIMOKCYUYISOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-14-16(9-5-10-17(14)21(23)24)18(22)20(12-6-11-19)13-15-7-3-2-4-8-15/h2-5,7-10H,6,11-13,19H2,1H3.
What are the key properties of N-(3-aminopropyl)-N-benzyl-2-methyl-3-nitrobenzamide?
N-(3-aminopropyl)-N-benzyl-2-methyl-3-nitrobenzamide has a molecular weight of 327.38 g/mol, XLogP of 2.89, 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-3-nitrobenzamide is sourced from PubChem (CID 120649508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).