1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine

C16H27ClN4 — CID 111173529

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine
SMILESC/N=C(/NCc1ccc(Cl)nc1)NC(C)CCCC(C)C
InChIInChI=1S/C16H27ClN4/c1-12(2)6-5-7-13(3)21-16(18-4)20-11-14-8-9-15(17)19-10-14/h8-10,12-13H,5-7,11H2,1-4H3,(H2,18,20,21)
InChIKeyBONPSIKHUYZVGI-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.61
Rot. Bonds7

About 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine

1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine (PubChem CID 111173529) has the molecular formula C16H27ClN4 and a molecular weight of 310.87 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine
PubChem CID111173529
Molecular FormulaC16H27ClN4
Molecular Weight310.87 g/mol
Exact Mass310.19
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine
SMILESC/N=C(/NCc1ccc(Cl)nc1)NC(C)CCCC(C)C
InChIInChI=1S/C16H27ClN4/c1-12(2)6-5-7-13(3)21-16(18-4)20-11-14-8-9-15(17)19-10-14/h8-10,12-13H,5-7,11H2,1-4H3,(H2,18,20,21)
InChIKeyBONPSIKHUYZVGI-UHFFFAOYSA-N
XLogP3.61
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(6-methylheptan-2-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

Related Compounds

1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110950095
1-[(4-chlorophenyl)methyl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111131908
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111173773
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111199204
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706843
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610824
N-[N-[(6-chloro-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]-2,2,2-trifluoroacetamide
CID 15030446
1-[(6-chloro-3-pyridinyl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853682
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524062
2-methyl-1-(6-methylheptan-2-yl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111173328
1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943028
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111511522

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine (CID 111173529) is 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine is C/N=C(/NCc1ccc(Cl)nc1)NC(C)CCCC(C)C.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine?
The InChIKey is BONPSIKHUYZVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN4/c1-12(2)6-5-7-13(3)21-16(18-4)20-11-14-8-9-15(17)19-10-14/h8-10,12-13H,5-7,11H2,1-4H3,(H2,18,20,21).
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine?
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine has a molecular weight of 310.87 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine is sourced from PubChem (CID 111173529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).