2-[2-amino-4-(2,6-dimethylphenyl)-6-methylphenyl]-1-(4-ethoxycyclohepta-1,3-dien-1-yl)guanidine

C25H32N4O — CID 143121616

IUPAC2-[2-amino-4-(2,6-dimethylphenyl)-6-methylphenyl]-1-(4-ethoxycyclohepta-1,3-dien-1-yl)guanidine
SMILESCCOC1=CC=C(N/C(N)=N/c2c(C)cc(-c3c(C)cccc3C)cc2N)CCC1
InChIInChI=1S/C25H32N4O/c1-5-30-21-11-7-10-20(12-13-21)28-25(27)29-24-18(4)14-19(15-22(24)26)23-16(2)8-6-9-17(23)3/h6,8-9,12-15H,5,7,10-11,26H2,1-4H3,(H3,27,28,29)
InChIKeyNQDFGJIXFUNROH-UHFFFAOYSA-N
MW404.56 g/mol
LogP5.39
Rot. Bonds5

About 2-[2-amino-4-(2,6-dimethylphenyl)-6-methylphenyl]-1-(4-ethoxycyclohepta-1,3-dien-1-yl)guanidine

2-[2-amino-4-(2,6-dimethylphenyl)-6-methylphenyl]-1-(4-ethoxycyclohepta-1,3-dien-1-yl)guanidine (PubChem CID 143121616) has the molecular formula C25H32N4O and a molecular weight of 404.56 g/mol. Its IUPAC name is 2-[2-amino-4-(2,6-dimethylphenyl)-6-methylphenyl]-1-(4-ethoxycyclohepta-1,3-dien-1-yl)guanidine.

Molecular Properties

Compound Name2-[2-amino-4-(2,6-dimethylphenyl)-6-methylphenyl]-1-(4-ethoxycyclohepta-1,3-dien-1-yl)guanidine
PubChem CID143121616
Molecular FormulaC25H32N4O
Molecular Weight404.56 g/mol
Exact Mass404.26
IUPAC Name2-[2-amino-4-(2,6-dimethylphenyl)-6-methylphenyl]-1-(4-ethoxycyclohepta-1,3-dien-1-yl)guanidine
SMILESCCOC1=CC=C(N/C(N)=N/c2c(C)cc(-c3c(C)cccc3C)cc2N)CCC1
InChIInChI=1S/C25H32N4O/c1-5-30-21-11-7-10-20(12-13-21)28-25(27)29-24-18(4)14-19(15-22(24)26)23-16(2)8-6-9-17(23)3/h6,8-9,12-15H,5,7,10-11,26H2,1-4H3,(H3,27,28,29)
InChIKeyNQDFGJIXFUNROH-UHFFFAOYSA-N
XLogP5.39
TPSA85.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.56
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[2-amino-4-(2,6-dimethylphenyl)-6-methylphenyl]-1-(4-ethoxycyclohepta-1,3-dien-1-yl)guanidine 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 2-[2-amino-4-(2,6-dimethylphenyl)-6-methylphenyl]-1-(4-ethoxycyclohepta-1,3-dien-1-yl)guanidine?
The IUPAC name of 2-[2-amino-4-(2,6-dimethylphenyl)-6-methylphenyl]-1-(4-ethoxycyclohepta-1,3-dien-1-yl)guanidine (CID 143121616) is 2-[2-amino-4-(2,6-dimethylphenyl)-6-methylphenyl]-1-(4-ethoxycyclohepta-1,3-dien-1-yl)guanidine.
What is the SMILES notation for 2-[2-amino-4-(2,6-dimethylphenyl)-6-methylphenyl]-1-(4-ethoxycyclohepta-1,3-dien-1-yl)guanidine?
The canonical SMILES for 2-[2-amino-4-(2,6-dimethylphenyl)-6-methylphenyl]-1-(4-ethoxycyclohepta-1,3-dien-1-yl)guanidine is CCOC1=CC=C(N/C(N)=N/c2c(C)cc(-c3c(C)cccc3C)cc2N)CCC1.
What is the InChIKey of 2-[2-amino-4-(2,6-dimethylphenyl)-6-methylphenyl]-1-(4-ethoxycyclohepta-1,3-dien-1-yl)guanidine?
The InChIKey is NQDFGJIXFUNROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O/c1-5-30-21-11-7-10-20(12-13-21)28-25(27)29-24-18(4)14-19(15-22(24)26)23-16(2)8-6-9-17(23)3/h6,8-9,12-15H,5,7,10-11,26H2,1-4H3,(H3,27,28,29).
What are the key properties of 2-[2-amino-4-(2,6-dimethylphenyl)-6-methylphenyl]-1-(4-ethoxycyclohepta-1,3-dien-1-yl)guanidine?
2-[2-amino-4-(2,6-dimethylphenyl)-6-methylphenyl]-1-(4-ethoxycyclohepta-1,3-dien-1-yl)guanidine has a molecular weight of 404.56 g/mol, XLogP of 5.39, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(2,6-dimethylphenyl)-6-methylphenyl]-1-(4-ethoxycyclohepta-1,3-dien-1-yl)guanidine is sourced from PubChem (CID 143121616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).