1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine

C18H23ClN4O3 — CID 111377661

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(Cl)nc1)NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C18H23ClN4O3/c1-20-18(22-10-12-5-6-16(19)21-9-12)23-11-13-7-14(24-2)17(26-4)15(8-13)25-3/h5-9H,10-11H2,1-4H3,(H2,20,22,23)
InChIKeyKDTNQLUDDOHSCC-UHFFFAOYSA-N
MW378.86 g/mol
LogP2.63
Rot. Bonds7

About 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine

1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111377661) has the molecular formula C18H23ClN4O3 and a molecular weight of 378.86 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111377661
Molecular FormulaC18H23ClN4O3
Molecular Weight378.86 g/mol
Exact Mass378.15
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(Cl)nc1)NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C18H23ClN4O3/c1-20-18(22-10-12-5-6-16(19)21-9-12)23-11-13-7-14(24-2)17(26-4)15(8-13)25-3/h5-9H,10-11H2,1-4H3,(H2,20,22,23)
InChIKeyKDTNQLUDDOHSCC-UHFFFAOYSA-N
XLogP2.63
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3,4,5-trimethoxyphenyl)methyl]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-[(4-chlorophenyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111131644
2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111243917
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111243916
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376658
1-[(4-chlorophenyl)methyl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111131908
1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111170723
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377393
2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377430
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377664
methyl N-[4-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111376149
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111589183

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine (CID 111377661) is 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine is C/N=C(\NCc1ccc(Cl)nc1)NCc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is KDTNQLUDDOHSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O3/c1-20-18(22-10-12-5-6-16(19)21-9-12)23-11-13-7-14(24-2)17(26-4)15(8-13)25-3/h5-9H,10-11H2,1-4H3,(H2,20,22,23).
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 378.86 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111377661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).