1-[(4-chlorophenyl)methyl]-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine

C18H23ClN4 — CID 111131456

IUPAC1-[(4-chlorophenyl)methyl]-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(Cl)cc1)NCc1cccc(N(C)C)c1
InChIInChI=1S/C18H23ClN4/c1-20-18(21-12-14-7-9-16(19)10-8-14)22-13-15-5-4-6-17(11-15)23(2)3/h4-11H,12-13H2,1-3H3,(H2,20,21,22)
InChIKeyBFKPQWWVWDILQE-UHFFFAOYSA-N
MW330.86 g/mol
LogP3.27
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine

1-[(4-chlorophenyl)methyl]-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine (PubChem CID 111131456) has the molecular formula C18H23ClN4 and a molecular weight of 330.86 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine
PubChem CID111131456
Molecular FormulaC18H23ClN4
Molecular Weight330.86 g/mol
Exact Mass330.16
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(Cl)cc1)NCc1cccc(N(C)C)c1
InChIInChI=1S/C18H23ClN4/c1-20-18(21-12-14-7-9-16(19)10-8-14)22-13-15-5-4-6-17(11-15)23(2)3/h4-11H,12-13H2,1-3H3,(H2,20,21,22)
InChIKeyBFKPQWWVWDILQE-UHFFFAOYSA-N
XLogP3.27
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(4-chlorophenyl)methyl]-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine 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

1-[[3-(dimethylamino)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111182554
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111135081
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111358686
1-[[3-(dimethylamino)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111267044
1-tert-butyl-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 110967336
1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230867
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377990
1-[[3-(dimethylamino)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111218257
1-[(4-chlorophenyl)methyl]-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111131759
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111204582
1-cyclopentyl-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110992770
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204581

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine (CID 111131456) is 1-[(4-chlorophenyl)methyl]-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine is C/N=C(\NCc1ccc(Cl)cc1)NCc1cccc(N(C)C)c1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine?
The InChIKey is BFKPQWWVWDILQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4/c1-20-18(21-12-14-7-9-16(19)10-8-14)22-13-15-5-4-6-17(11-15)23(2)3/h4-11H,12-13H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine?
1-[(4-chlorophenyl)methyl]-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine has a molecular weight of 330.86 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111131456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).