N-[3-[benzyl(methyl)amino]propyl]-4-nitrobenzamide

C18H21N3O3 — CID 27148262

IUPACN-[3-[benzyl(methyl)amino]propyl]-4-nitrobenzamide
SMILESCN(CCCNC(=O)c1ccc([N+](=O)[O-])cc1)Cc1ccccc1
InChIInChI=1S/C18H21N3O3/c1-20(14-15-6-3-2-4-7-15)13-5-12-19-18(22)16-8-10-17(11-9-16)21(23)24/h2-4,6-11H,5,12-14H2,1H3,(H,19,22)
InChIKeyFKTFOSFQTJFKJX-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.85
Rot. Bonds8

About N-[3-[benzyl(methyl)amino]propyl]-4-nitrobenzamide

N-[3-[benzyl(methyl)amino]propyl]-4-nitrobenzamide (PubChem CID 27148262) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is N-[3-[benzyl(methyl)amino]propyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[benzyl(methyl)amino]propyl]-4-nitrobenzamide
PubChem CID27148262
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC NameN-[3-[benzyl(methyl)amino]propyl]-4-nitrobenzamide
SMILESCN(CCCNC(=O)c1ccc([N+](=O)[O-])cc1)Cc1ccccc1
InChIInChI=1S/C18H21N3O3/c1-20(14-15-6-3-2-4-7-15)13-5-12-19-18(22)16-8-10-17(11-9-16)21(23)24/h2-4,6-11H,5,12-14H2,1H3,(H,19,22)
InChIKeyFKTFOSFQTJFKJX-UHFFFAOYSA-N
XLogP2.85
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-4-nitrobenzamide?
The IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-4-nitrobenzamide (CID 27148262) is N-[3-[benzyl(methyl)amino]propyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-[benzyl(methyl)amino]propyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-[benzyl(methyl)amino]propyl]-4-nitrobenzamide is CN(CCCNC(=O)c1ccc([N+](=O)[O-])cc1)Cc1ccccc1.
What is the InChIKey of N-[3-[benzyl(methyl)amino]propyl]-4-nitrobenzamide?
The InChIKey is FKTFOSFQTJFKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-20(14-15-6-3-2-4-7-15)13-5-12-19-18(22)16-8-10-17(11-9-16)21(23)24/h2-4,6-11H,5,12-14H2,1H3,(H,19,22).
What are the key properties of N-[3-[benzyl(methyl)amino]propyl]-4-nitrobenzamide?
N-[3-[benzyl(methyl)amino]propyl]-4-nitrobenzamide has a molecular weight of 327.38 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(methyl)amino]propyl]-4-nitrobenzamide is sourced from PubChem (CID 27148262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).