1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine

C17H21ClN4 — CID 111293499

IUPAC1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1ccccn1)N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN4/c1-19-17(21-12-10-16-5-3-4-11-20-16)22(2)13-14-6-8-15(18)9-7-14/h3-9,11H,10,12-13H2,1-2H3,(H,19,21)
InChIKeyWQMOEZKXJZTXRZ-UHFFFAOYSA-N
MW316.84 g/mol
LogP2.98
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine

1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine (PubChem CID 111293499) has the molecular formula C17H21ClN4 and a molecular weight of 316.84 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine
PubChem CID111293499
Molecular FormulaC17H21ClN4
Molecular Weight316.84 g/mol
Exact Mass316.15
IUPAC Name1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1ccccn1)N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN4/c1-19-17(21-12-10-16-5-3-4-11-20-16)22(2)13-14-6-8-15(18)9-7-14/h3-9,11H,10,12-13H2,1-2H3,(H,19,21)
InChIKeyWQMOEZKXJZTXRZ-UHFFFAOYSA-N
XLogP2.98
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.84
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111292813
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111306058
2-[4-[2-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111294111
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111191380
1-[(4-chlorophenyl)methyl]-3-(2-methoxyethyl)-1,2-dimethylguanidine;hydroiodide
CID 111294068
1,2-dimethyl-1-pent-4-enyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 109497572
1-[(4-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111293586
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111192944
3-[2-(2-fluorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111307465
1-benzyl-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 110951889
1-[(4-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine
CID 111294199
methyl 4-[[methyl(2-pyridin-2-ylethylcarbamoyl)amino]methyl]benzoate
CID 86812578

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine (CID 111293499) is 1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine is C/N=C(\NCCc1ccccn1)N(C)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine?
The InChIKey is WQMOEZKXJZTXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4/c1-19-17(21-12-10-16-5-3-4-11-20-16)22(2)13-14-6-8-15(18)9-7-14/h3-9,11H,10,12-13H2,1-2H3,(H,19,21).
What are the key properties of 1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine?
1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine has a molecular weight of 316.84 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine is sourced from PubChem (CID 111293499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).