4-[3-(dipropylamino)propylamino]-3-nitro-N-(4-propan-2-ylphenyl)benzamide

C25H36N4O3 — CID 44522366

IUPAC4-[3-(dipropylamino)propylamino]-3-nitro-N-(4-propan-2-ylphenyl)benzamide
SMILESCCCN(CCC)CCCNc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H36N4O3/c1-5-15-28(16-6-2)17-7-14-26-23-13-10-21(18-24(23)29(31)32)25(30)27-22-11-8-20(9-12-22)19(3)4/h8-13,18-19,26H,5-7,14-17H2,1-4H3,(H,27,30)
InChIKeyUZZFMTVYVYCSCB-UHFFFAOYSA-N
MW440.59 g/mol
LogP5.89
Rot. Bonds13

About 4-[3-(dipropylamino)propylamino]-3-nitro-N-(4-propan-2-ylphenyl)benzamide

4-[3-(dipropylamino)propylamino]-3-nitro-N-(4-propan-2-ylphenyl)benzamide (PubChem CID 44522366) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is 4-[3-(dipropylamino)propylamino]-3-nitro-N-(4-propan-2-ylphenyl)benzamide.

Molecular Properties

Compound Name4-[3-(dipropylamino)propylamino]-3-nitro-N-(4-propan-2-ylphenyl)benzamide
PubChem CID44522366
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Name4-[3-(dipropylamino)propylamino]-3-nitro-N-(4-propan-2-ylphenyl)benzamide
SMILESCCCN(CCC)CCCNc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H36N4O3/c1-5-15-28(16-6-2)17-7-14-26-23-13-10-21(18-24(23)29(31)32)25(30)27-22-11-8-20(9-12-22)19(3)4/h8-13,18-19,26H,5-7,14-17H2,1-4H3,(H,27,30)
InChIKeyUZZFMTVYVYCSCB-UHFFFAOYSA-N
XLogP5.89
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 55.89
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'}

Analyze 4-[3-(dipropylamino)propylamino]-3-nitro-N-(4-propan-2-ylphenyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(dipropylamino)propylamino]-N-(3-methylphenyl)-3-nitrobenzamide;hydrochloride
CID 126479522
4-(2-methoxyethylamino)-3-nitro-N-(3-propan-2-ylphenyl)benzamide
CID 42236853
N-(4-bromophenyl)-4-[2-(dimethylamino)ethylamino]-3-nitrobenzamide
CID 59529894
4-bromo-3-nitro-N-(4-propan-2-ylphenyl)benzamide
CID 7761382
N-butyl-4-(butylamino)-3-nitrobenzamide
CID 10957327
N-(4-ethylphenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 27826267
2-[4-[(3-chloro-4-methylphenyl)carbamoyl]-2-nitroanilino]ethylazanium
CID 7327095
4-[3-(N-ethyl-3-methylanilino)propylamino]-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 46371453
N-(4-iodophenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 27825616
4-(6-hydroxyhexylamino)-N-methyl-3-nitrobenzamide
CID 103918157
N-[3-(dipropylamino)propyl]-N'-(4-propan-2-ylphenyl)oxamide
CID 126478016
4-(ethylamino)-N-naphthalen-2-yl-3-nitrobenzamide
CID 26087424

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dipropylamino)propylamino]-3-nitro-N-(4-propan-2-ylphenyl)benzamide?
The IUPAC name of 4-[3-(dipropylamino)propylamino]-3-nitro-N-(4-propan-2-ylphenyl)benzamide (CID 44522366) is 4-[3-(dipropylamino)propylamino]-3-nitro-N-(4-propan-2-ylphenyl)benzamide.
What is the SMILES notation for 4-[3-(dipropylamino)propylamino]-3-nitro-N-(4-propan-2-ylphenyl)benzamide?
The canonical SMILES for 4-[3-(dipropylamino)propylamino]-3-nitro-N-(4-propan-2-ylphenyl)benzamide is CCCN(CCC)CCCNc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[3-(dipropylamino)propylamino]-3-nitro-N-(4-propan-2-ylphenyl)benzamide?
The InChIKey is UZZFMTVYVYCSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-5-15-28(16-6-2)17-7-14-26-23-13-10-21(18-24(23)29(31)32)25(30)27-22-11-8-20(9-12-22)19(3)4/h8-13,18-19,26H,5-7,14-17H2,1-4H3,(H,27,30).
What are the key properties of 4-[3-(dipropylamino)propylamino]-3-nitro-N-(4-propan-2-ylphenyl)benzamide?
4-[3-(dipropylamino)propylamino]-3-nitro-N-(4-propan-2-ylphenyl)benzamide has a molecular weight of 440.59 g/mol, XLogP of 5.89, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dipropylamino)propylamino]-3-nitro-N-(4-propan-2-ylphenyl)benzamide is sourced from PubChem (CID 44522366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).