N-(3-methoxyphenyl)-3-nitro-4-(propylamino)benzamide

C17H19N3O4 — CID 25175300

IUPACN-(3-methoxyphenyl)-3-nitro-4-(propylamino)benzamide
SMILESCCCNc1ccc(C(=O)Nc2cccc(OC)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O4/c1-3-9-18-15-8-7-12(10-16(15)20(22)23)17(21)19-13-5-4-6-14(11-13)24-2/h4-8,10-11,18H,3,9H2,1-2H3,(H,19,21)
InChIKeyBBLFMTCZYCXMQX-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.68
Rot. Bonds7

About N-(3-methoxyphenyl)-3-nitro-4-(propylamino)benzamide

N-(3-methoxyphenyl)-3-nitro-4-(propylamino)benzamide (PubChem CID 25175300) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-3-nitro-4-(propylamino)benzamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-3-nitro-4-(propylamino)benzamide
PubChem CID25175300
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC NameN-(3-methoxyphenyl)-3-nitro-4-(propylamino)benzamide
SMILESCCCNc1ccc(C(=O)Nc2cccc(OC)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O4/c1-3-9-18-15-8-7-12(10-16(15)20(22)23)17(21)19-13-5-4-6-14(11-13)24-2/h4-8,10-11,18H,3,9H2,1-2H3,(H,19,21)
InChIKeyBBLFMTCZYCXMQX-UHFFFAOYSA-N
XLogP3.68
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.68
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-3-nitro-4-(propylamino)benzamide?
The IUPAC name of N-(3-methoxyphenyl)-3-nitro-4-(propylamino)benzamide (CID 25175300) is N-(3-methoxyphenyl)-3-nitro-4-(propylamino)benzamide.
What is the SMILES notation for N-(3-methoxyphenyl)-3-nitro-4-(propylamino)benzamide?
The canonical SMILES for N-(3-methoxyphenyl)-3-nitro-4-(propylamino)benzamide is CCCNc1ccc(C(=O)Nc2cccc(OC)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-(3-methoxyphenyl)-3-nitro-4-(propylamino)benzamide?
The InChIKey is BBLFMTCZYCXMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-3-9-18-15-8-7-12(10-16(15)20(22)23)17(21)19-13-5-4-6-14(11-13)24-2/h4-8,10-11,18H,3,9H2,1-2H3,(H,19,21).
What are the key properties of N-(3-methoxyphenyl)-3-nitro-4-(propylamino)benzamide?
N-(3-methoxyphenyl)-3-nitro-4-(propylamino)benzamide has a molecular weight of 329.36 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-3-nitro-4-(propylamino)benzamide is sourced from PubChem (CID 25175300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).