4-[3-(dipropylamino)propylamino]-N-(3-methylphenyl)-3-nitrobenzamide;hydrochloride

C23H33ClN4O3 — CID 126479522

IUPAC4-[3-(dipropylamino)propylamino]-N-(3-methylphenyl)-3-nitrobenzamide;hydrochloride
SMILESCCCN(CCC)CCCNc1ccc(C(=O)Nc2cccc(C)c2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C23H32N4O3.ClH/c1-4-13-26(14-5-2)15-7-12-24-21-11-10-19(17-22(21)27(29)30)23(28)25-20-9-6-8-18(3)16-20;/h6,8-11,16-17,24H,4-5,7,12-15H2,1-3H3,(H,25,28);1H
InChIKeyIYKAUCJKNWZDFH-UHFFFAOYSA-N
MW449.00 g/mol
LogP5.50
Rot. Bonds12

About 4-[3-(dipropylamino)propylamino]-N-(3-methylphenyl)-3-nitrobenzamide;hydrochloride

4-[3-(dipropylamino)propylamino]-N-(3-methylphenyl)-3-nitrobenzamide;hydrochloride (PubChem CID 126479522) has the molecular formula C23H33ClN4O3 and a molecular weight of 449.00 g/mol. Its IUPAC name is 4-[3-(dipropylamino)propylamino]-N-(3-methylphenyl)-3-nitrobenzamide;hydrochloride.

Molecular Properties

Compound Name4-[3-(dipropylamino)propylamino]-N-(3-methylphenyl)-3-nitrobenzamide;hydrochloride
PubChem CID126479522
Molecular FormulaC23H33ClN4O3
Molecular Weight449.00 g/mol
Exact Mass448.22
IUPAC Name4-[3-(dipropylamino)propylamino]-N-(3-methylphenyl)-3-nitrobenzamide;hydrochloride
SMILESCCCN(CCC)CCCNc1ccc(C(=O)Nc2cccc(C)c2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C23H32N4O3.ClH/c1-4-13-26(14-5-2)15-7-12-24-21-11-10-19(17-22(21)27(29)30)23(28)25-20-9-6-8-18(3)16-20;/h6,8-11,16-17,24H,4-5,7,12-15H2,1-3H3,(H,25,28);1H
InChIKeyIYKAUCJKNWZDFH-UHFFFAOYSA-N
XLogP5.50
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.00
LogP ≤ 55.50
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

4-(2-aminoethylamino)-N-(3-methylphenyl)-3-nitrobenzamide
CID 2947816
4-[3-(dipropylamino)propylamino]-3-nitro-N-(4-propan-2-ylphenyl)benzamide
CID 44522366
4-(methylamino)-N-(3-methylphenyl)-3-nitrobenzamide
CID 9341535
4-[3-(N-ethyl-3-methylanilino)propylamino]-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 46371453
4-bromo-N-(3-methylphenyl)-3-nitrobenzamide
CID 8713916
4-(2-methoxyethylamino)-3-nitro-N-(3-propan-2-ylphenyl)benzamide
CID 42236853
4-(cyclohexylamino)-N-(3-methylphenyl)-3-nitrobenzamide
CID 2948532
N-(3-iodophenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 27826592
N-butyl-4-(butylamino)-3-nitrobenzamide
CID 10957327
4-(2-methoxyethylamino)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-nitrobenzamide
CID 55957153
N-(4-bromophenyl)-4-[2-(dimethylamino)ethylamino]-3-nitrobenzamide
CID 59529894
N-(3-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 7732929

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dipropylamino)propylamino]-N-(3-methylphenyl)-3-nitrobenzamide;hydrochloride?
The IUPAC name of 4-[3-(dipropylamino)propylamino]-N-(3-methylphenyl)-3-nitrobenzamide;hydrochloride (CID 126479522) is 4-[3-(dipropylamino)propylamino]-N-(3-methylphenyl)-3-nitrobenzamide;hydrochloride.
What is the SMILES notation for 4-[3-(dipropylamino)propylamino]-N-(3-methylphenyl)-3-nitrobenzamide;hydrochloride?
The canonical SMILES for 4-[3-(dipropylamino)propylamino]-N-(3-methylphenyl)-3-nitrobenzamide;hydrochloride is CCCN(CCC)CCCNc1ccc(C(=O)Nc2cccc(C)c2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 4-[3-(dipropylamino)propylamino]-N-(3-methylphenyl)-3-nitrobenzamide;hydrochloride?
The InChIKey is IYKAUCJKNWZDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3.ClH/c1-4-13-26(14-5-2)15-7-12-24-21-11-10-19(17-22(21)27(29)30)23(28)25-20-9-6-8-18(3)16-20;/h6,8-11,16-17,24H,4-5,7,12-15H2,1-3H3,(H,25,28);1H.
What are the key properties of 4-[3-(dipropylamino)propylamino]-N-(3-methylphenyl)-3-nitrobenzamide;hydrochloride?
4-[3-(dipropylamino)propylamino]-N-(3-methylphenyl)-3-nitrobenzamide;hydrochloride has a molecular weight of 449.00 g/mol, XLogP of 5.50, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dipropylamino)propylamino]-N-(3-methylphenyl)-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 126479522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).