1-[(3-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine

C17H21ClN4O — CID 111305913

IUPAC1-[(3-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCc1ccnc(OC)c1)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C17H21ClN4O/c1-19-17(21-11-13-7-8-20-16(10-13)23-3)22(2)12-14-5-4-6-15(18)9-14/h4-10H,11-12H2,1-3H3,(H,19,21)
InChIKeySESZVTBWSMVJDE-UHFFFAOYSA-N
MW332.84 g/mol
LogP2.95
Rot. Bonds5

About 1-[(3-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine

1-[(3-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine (PubChem CID 111305913) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine
PubChem CID111305913
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC Name1-[(3-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCc1ccnc(OC)c1)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C17H21ClN4O/c1-19-17(21-11-13-7-8-20-16(10-13)23-3)22(2)12-14-5-4-6-15(18)9-14/h4-10H,11-12H2,1-3H3,(H,19,21)
InChIKeySESZVTBWSMVJDE-UHFFFAOYSA-N
XLogP2.95
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine
CID 111294199
3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111289816
1-[(4-bromophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111293346
1-[2-(4-chlorophenoxy)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine
CID 111308552
3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420864
2-[3-[[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111305660
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111305448
1-[(4-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine
CID 111131126
4-[[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111305354
3-[(3-chlorophenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109455036
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111305522
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine
CID 111305491

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine (CID 111305913) is 1-[(3-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine is C/N=C(/NCc1ccnc(OC)c1)N(C)Cc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine?
The InChIKey is SESZVTBWSMVJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-19-17(21-11-13-7-8-20-16(10-13)23-3)22(2)12-14-5-4-6-15(18)9-14/h4-10H,11-12H2,1-3H3,(H,19,21).
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine?
1-[(3-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine has a molecular weight of 332.84 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111305913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).