4-N-hydroperoxy-2-methyl-1-N-[7-(2-methyl-4-nitroanilino)heptyl]benzene-1,4-diamine

C21H30N4O4 — CID 58611254

IUPAC4-N-hydroperoxy-2-methyl-1-N-[7-(2-methyl-4-nitroanilino)heptyl]benzene-1,4-diamine
SMILESCc1cc(NOO)ccc1NCCCCCCCNc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C21H30N4O4/c1-16-14-18(24-29-28)8-10-20(16)22-12-6-4-3-5-7-13-23-21-11-9-19(25(26)27)15-17(21)2/h8-11,14-15,22-24,28H,3-7,12-13H2,1-2H3
InChIKeyFMQOEWVZABVQTI-UHFFFAOYSA-N
MW402.50 g/mol
LogP5.50
Rot. Bonds13

About 4-N-hydroperoxy-2-methyl-1-N-[7-(2-methyl-4-nitroanilino)heptyl]benzene-1,4-diamine

4-N-hydroperoxy-2-methyl-1-N-[7-(2-methyl-4-nitroanilino)heptyl]benzene-1,4-diamine (PubChem CID 58611254) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is 4-N-hydroperoxy-2-methyl-1-N-[7-(2-methyl-4-nitroanilino)heptyl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-hydroperoxy-2-methyl-1-N-[7-(2-methyl-4-nitroanilino)heptyl]benzene-1,4-diamine
PubChem CID58611254
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name4-N-hydroperoxy-2-methyl-1-N-[7-(2-methyl-4-nitroanilino)heptyl]benzene-1,4-diamine
SMILESCc1cc(NOO)ccc1NCCCCCCCNc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C21H30N4O4/c1-16-14-18(24-29-28)8-10-20(16)22-12-6-4-3-5-7-13-23-21-11-9-19(25(26)27)15-17(21)2/h8-11,14-15,22-24,28H,3-7,12-13H2,1-2H3
InChIKeyFMQOEWVZABVQTI-UHFFFAOYSA-N
XLogP5.50
TPSA108.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.50
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 4-N-hydroperoxy-2-methyl-1-N-[7-(2-methyl-4-nitroanilino)heptyl]benzene-1,4-diamine 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

tert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate
CID 103720918
N-heptyl-2-methyl-5-nitroaniline
CID 43718518
2-methyl-5-nitro-N-octylaniline
CID 43718449
N-(4-methoxybutyl)-2-methyl-5-nitroaniline
CID 55091211
2-methyl-N-[2-(2-methylpropoxy)ethyl]-4-nitroaniline
CID 115671729
N'-ethyl-N'-methyl-N-(2-methyl-4-nitrophenyl)ethane-1,2-diamine
CID 62640169
N-(2-methoxyethyl)-3-(2-methyl-4-nitroanilino)propanamide
CID 115671732
1-(2-methyl-4-nitrophenyl)-2-(4-nitrophenyl)hydrazine
CID 57020323
2-methyl-4-nitro-N-(2-pyridin-2-ylethyl)aniline
CID 23104828
2-iodo-4-nitro-N-octylaniline
CID 115568882
N-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-4-nitroaniline
CID 133359321
2-methyl-N-(3-methylsulfinylbutyl)-4-nitroaniline
CID 115715717

Frequently Asked Questions

What is the IUPAC name of 4-N-hydroperoxy-2-methyl-1-N-[7-(2-methyl-4-nitroanilino)heptyl]benzene-1,4-diamine?
The IUPAC name of 4-N-hydroperoxy-2-methyl-1-N-[7-(2-methyl-4-nitroanilino)heptyl]benzene-1,4-diamine (CID 58611254) is 4-N-hydroperoxy-2-methyl-1-N-[7-(2-methyl-4-nitroanilino)heptyl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-hydroperoxy-2-methyl-1-N-[7-(2-methyl-4-nitroanilino)heptyl]benzene-1,4-diamine?
The canonical SMILES for 4-N-hydroperoxy-2-methyl-1-N-[7-(2-methyl-4-nitroanilino)heptyl]benzene-1,4-diamine is Cc1cc(NOO)ccc1NCCCCCCCNc1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of 4-N-hydroperoxy-2-methyl-1-N-[7-(2-methyl-4-nitroanilino)heptyl]benzene-1,4-diamine?
The InChIKey is FMQOEWVZABVQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-16-14-18(24-29-28)8-10-20(16)22-12-6-4-3-5-7-13-23-21-11-9-19(25(26)27)15-17(21)2/h8-11,14-15,22-24,28H,3-7,12-13H2,1-2H3.
What are the key properties of 4-N-hydroperoxy-2-methyl-1-N-[7-(2-methyl-4-nitroanilino)heptyl]benzene-1,4-diamine?
4-N-hydroperoxy-2-methyl-1-N-[7-(2-methyl-4-nitroanilino)heptyl]benzene-1,4-diamine has a molecular weight of 402.50 g/mol, XLogP of 5.50, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-hydroperoxy-2-methyl-1-N-[7-(2-methyl-4-nitroanilino)heptyl]benzene-1,4-diamine is sourced from PubChem (CID 58611254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).