4-[3-(N-methylanilino)propylamino]-3-nitrobenzamide

C17H20N4O3 — CID 9108749

IUPAC4-[3-(N-methylanilino)propylamino]-3-nitrobenzamide
SMILESCN(CCCNc1ccc(C(N)=O)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H20N4O3/c1-20(14-6-3-2-4-7-14)11-5-10-19-15-9-8-13(17(18)22)12-16(15)21(23)24/h2-4,6-9,12,19H,5,10-11H2,1H3,(H2,18,22)
InChIKeyLBDPYZKZVQZZNE-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.63
Rot. Bonds8

About 4-[3-(N-methylanilino)propylamino]-3-nitrobenzamide

4-[3-(N-methylanilino)propylamino]-3-nitrobenzamide (PubChem CID 9108749) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 4-[3-(N-methylanilino)propylamino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[3-(N-methylanilino)propylamino]-3-nitrobenzamide
PubChem CID9108749
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name4-[3-(N-methylanilino)propylamino]-3-nitrobenzamide
SMILESCN(CCCNc1ccc(C(N)=O)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H20N4O3/c1-20(14-6-3-2-4-7-14)11-5-10-19-15-9-8-13(17(18)22)12-16(15)21(23)24/h2-4,6-9,12,19H,5,10-11H2,1H3,(H2,18,22)
InChIKeyLBDPYZKZVQZZNE-UHFFFAOYSA-N
XLogP2.63
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

N-methyl-4-[3-(N-methylanilino)propylamino]-3-nitrobenzenesulfonamide
CID 51160058
4-(4-aminobutylamino)-3-nitrobenzamide
CID 60894350
4-(3-methylsulfonylpropylamino)-3-nitrobenzamide
CID 61036619
4-(3-ethoxypropylamino)-3-nitrobenzamide
CID 43386231
4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride
CID 155577579
3-nitro-4-(3-sulfamoylpropylamino)benzamide
CID 61064383
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
4-[2-(2-methylphenoxy)ethylamino]-3-nitrobenzamide
CID 47061475
2-(4-carbamoyl-2-nitroanilino)acetic acid
CID 43386338
methyl 3-(4-carbamoyl-2-nitroanilino)propanoate
CID 26453888
4-[3-(2-methylpropoxy)propylamino]-3-nitrobenzamide
CID 26448987
4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide
CID 43386342

Frequently Asked Questions

What is the IUPAC name of 4-[3-(N-methylanilino)propylamino]-3-nitrobenzamide?
The IUPAC name of 4-[3-(N-methylanilino)propylamino]-3-nitrobenzamide (CID 9108749) is 4-[3-(N-methylanilino)propylamino]-3-nitrobenzamide.
What is the SMILES notation for 4-[3-(N-methylanilino)propylamino]-3-nitrobenzamide?
The canonical SMILES for 4-[3-(N-methylanilino)propylamino]-3-nitrobenzamide is CN(CCCNc1ccc(C(N)=O)cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 4-[3-(N-methylanilino)propylamino]-3-nitrobenzamide?
The InChIKey is LBDPYZKZVQZZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-20(14-6-3-2-4-7-14)11-5-10-19-15-9-8-13(17(18)22)12-16(15)21(23)24/h2-4,6-9,12,19H,5,10-11H2,1H3,(H2,18,22).
What are the key properties of 4-[3-(N-methylanilino)propylamino]-3-nitrobenzamide?
4-[3-(N-methylanilino)propylamino]-3-nitrobenzamide has a molecular weight of 328.37 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(N-methylanilino)propylamino]-3-nitrobenzamide is sourced from PubChem (CID 9108749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).