N'-(2-amino-4-methylphenyl)-N'-(4-methylphenyl)heptanediamide

C21H27N3O2 — CID 68559506

IUPACN'-(2-amino-4-methylphenyl)-N'-(4-methylphenyl)heptanediamide
SMILESCc1ccc(N(C(=O)CCCCCC(N)=O)c2ccc(C)cc2N)cc1
InChIInChI=1S/C21H27N3O2/c1-15-8-11-17(12-9-15)24(19-13-10-16(2)14-18(19)22)21(26)7-5-3-4-6-20(23)25/h8-14H,3-7,22H2,1-2H3,(H2,23,25)
InChIKeyTZKWKPAOPXZSSA-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.99
Rot. Bonds8

About N'-(2-amino-4-methylphenyl)-N'-(4-methylphenyl)heptanediamide

N'-(2-amino-4-methylphenyl)-N'-(4-methylphenyl)heptanediamide (PubChem CID 68559506) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is N'-(2-amino-4-methylphenyl)-N'-(4-methylphenyl)heptanediamide.

Molecular Properties

Compound NameN'-(2-amino-4-methylphenyl)-N'-(4-methylphenyl)heptanediamide
PubChem CID68559506
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC NameN'-(2-amino-4-methylphenyl)-N'-(4-methylphenyl)heptanediamide
SMILESCc1ccc(N(C(=O)CCCCCC(N)=O)c2ccc(C)cc2N)cc1
InChIInChI=1S/C21H27N3O2/c1-15-8-11-17(12-9-15)24(19-13-10-16(2)14-18(19)22)21(26)7-5-3-4-6-20(23)25/h8-14H,3-7,22H2,1-2H3,(H2,23,25)
InChIKeyTZKWKPAOPXZSSA-UHFFFAOYSA-N
XLogP3.99
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N'-(2-amino-4-methylphenyl)-N'-(4-methylphenyl)heptanediamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-(2-amino-4-methylphenyl)-N'-(4-methylphenyl)heptanediamide?
The IUPAC name of N'-(2-amino-4-methylphenyl)-N'-(4-methylphenyl)heptanediamide (CID 68559506) is N'-(2-amino-4-methylphenyl)-N'-(4-methylphenyl)heptanediamide.
What is the SMILES notation for N'-(2-amino-4-methylphenyl)-N'-(4-methylphenyl)heptanediamide?
The canonical SMILES for N'-(2-amino-4-methylphenyl)-N'-(4-methylphenyl)heptanediamide is Cc1ccc(N(C(=O)CCCCCC(N)=O)c2ccc(C)cc2N)cc1.
What is the InChIKey of N'-(2-amino-4-methylphenyl)-N'-(4-methylphenyl)heptanediamide?
The InChIKey is TZKWKPAOPXZSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-15-8-11-17(12-9-15)24(19-13-10-16(2)14-18(19)22)21(26)7-5-3-4-6-20(23)25/h8-14H,3-7,22H2,1-2H3,(H2,23,25).
What are the key properties of N'-(2-amino-4-methylphenyl)-N'-(4-methylphenyl)heptanediamide?
N'-(2-amino-4-methylphenyl)-N'-(4-methylphenyl)heptanediamide has a molecular weight of 353.47 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-amino-4-methylphenyl)-N'-(4-methylphenyl)heptanediamide is sourced from PubChem (CID 68559506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).