2-[7-(dimethylamino)heptyl]-1-(4-methylphenyl)guanidine

C17H30N4 — CID 111084897

IUPAC2-[7-(dimethylamino)heptyl]-1-(4-methylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/CCCCCCCN(C)C)cc1
InChIInChI=1S/C17H30N4/c1-15-9-11-16(12-10-15)20-17(18)19-13-7-5-4-6-8-14-21(2)3/h9-12H,4-8,13-14H2,1-3H3,(H3,18,19,20)
InChIKeyRCAZKXFZPNEGAF-UHFFFAOYSA-N
MW290.45 g/mol
LogP3.23
Rot. Bonds9

About 2-[7-(dimethylamino)heptyl]-1-(4-methylphenyl)guanidine

2-[7-(dimethylamino)heptyl]-1-(4-methylphenyl)guanidine (PubChem CID 111084897) has the molecular formula C17H30N4 and a molecular weight of 290.45 g/mol. Its IUPAC name is 2-[7-(dimethylamino)heptyl]-1-(4-methylphenyl)guanidine.

Molecular Properties

Compound Name2-[7-(dimethylamino)heptyl]-1-(4-methylphenyl)guanidine
PubChem CID111084897
Molecular FormulaC17H30N4
Molecular Weight290.45 g/mol
Exact Mass290.25
IUPAC Name2-[7-(dimethylamino)heptyl]-1-(4-methylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/CCCCCCCN(C)C)cc1
InChIInChI=1S/C17H30N4/c1-15-9-11-16(12-10-15)20-17(18)19-13-7-5-4-6-8-14-21(2)3/h9-12H,4-8,13-14H2,1-3H3,(H3,18,19,20)
InChIKeyRCAZKXFZPNEGAF-UHFFFAOYSA-N
XLogP3.23
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[7-(dimethylamino)heptyl]-1-(4-methylphenyl)guanidine 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

2-[7-(dimethylamino)heptyl]-1-(4-ethylphenyl)guanidine
CID 111084905
methyl 7-[[amino-(4-methylanilino)methylidene]amino]heptanoate
CID 111040549
2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111066570
2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111066380
2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111023894
3-[[amino-(4-methylanilino)methylidene]amino]-N,N-dimethylpropanamide
CID 111068206
2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111023893
2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-(4-methylphenyl)guanidine
CID 111096491
2-[2-[benzyl(methyl)amino]ethyl]-1-(4-methylphenyl)guanidine
CID 111078721
2-[3-(2-methylphenoxy)propyl]-1-(4-methylphenyl)guanidine
CID 111803572
1-(4-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111060169
2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(4-methylphenyl)guanidine
CID 111089141

Frequently Asked Questions

What is the IUPAC name of 2-[7-(dimethylamino)heptyl]-1-(4-methylphenyl)guanidine?
The IUPAC name of 2-[7-(dimethylamino)heptyl]-1-(4-methylphenyl)guanidine (CID 111084897) is 2-[7-(dimethylamino)heptyl]-1-(4-methylphenyl)guanidine.
What is the SMILES notation for 2-[7-(dimethylamino)heptyl]-1-(4-methylphenyl)guanidine?
The canonical SMILES for 2-[7-(dimethylamino)heptyl]-1-(4-methylphenyl)guanidine is Cc1ccc(N/C(N)=N/CCCCCCCN(C)C)cc1.
What is the InChIKey of 2-[7-(dimethylamino)heptyl]-1-(4-methylphenyl)guanidine?
The InChIKey is RCAZKXFZPNEGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4/c1-15-9-11-16(12-10-15)20-17(18)19-13-7-5-4-6-8-14-21(2)3/h9-12H,4-8,13-14H2,1-3H3,(H3,18,19,20).
What are the key properties of 2-[7-(dimethylamino)heptyl]-1-(4-methylphenyl)guanidine?
2-[7-(dimethylamino)heptyl]-1-(4-methylphenyl)guanidine has a molecular weight of 290.45 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(dimethylamino)heptyl]-1-(4-methylphenyl)guanidine is sourced from PubChem (CID 111084897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).