1-(3-chloro-4-methoxyphenyl)-2-[(4,6-dimethyl-3-pyridinyl)methyl]guanidine

C16H19ClN4O — CID 122098121

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[(4,6-dimethyl-3-pyridinyl)methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2cnc(C)cc2C)cc1Cl
InChIInChI=1S/C16H19ClN4O/c1-10-6-11(2)19-8-12(10)9-20-16(18)21-13-4-5-15(22-3)14(17)7-13/h4-8H,9H2,1-3H3,(H3,18,20,21)
InChIKeyUVSYWUINPRZIOL-UHFFFAOYSA-N
MW318.81 g/mol
LogP3.29
Rot. Bonds4

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

1-(3-chloro-4-methoxyphenyl)-2-[(4,6-dimethyl-3-pyridinyl)methyl]guanidine (PubChem CID 122098121) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[(4,6-dimethyl-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[(4,6-dimethyl-3-pyridinyl)methyl]guanidine
PubChem CID122098121
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[(4,6-dimethyl-3-pyridinyl)methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2cnc(C)cc2C)cc1Cl
InChIInChI=1S/C16H19ClN4O/c1-10-6-11(2)19-8-12(10)9-20-16(18)21-13-4-5-15(22-3)14(17)7-13/h4-8H,9H2,1-3H3,(H3,18,20,21)
InChIKeyUVSYWUINPRZIOL-UHFFFAOYSA-N
XLogP3.29
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 53.29
H-Bond Donors ≤ 52
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-(3-chloro-4-methoxyphenyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
CID 111079151
1-(3-chloro-4-methoxyphenyl)-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111062712
1-(3-chloro-4-methoxyphenyl)-2-[(4-ethoxy-3-methylphenyl)methyl]guanidine
CID 111804265
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
1-(3-chloro-4-methoxyphenyl)-2-[(2-ethoxy-3-pyridinyl)methyl]guanidine
CID 111050768
1-(3-chloro-4-methoxyphenyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111810166
2-[(4,6-dimethyl-3-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 122098120
1-(3-chloro-4-methoxyphenyl)-2-[(3-methylphenyl)methyl]guanidine
CID 111046308
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415
1-(3-chloro-4-methoxyphenyl)-2-[(3-chlorophenyl)methyl]guanidine
CID 111024246
2-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(3-chloro-4-methoxyphenyl)guanidine
CID 120762645
1-(3-chloro-4-methoxyphenyl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111817401

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(4,6-dimethyl-3-pyridinyl)methyl]guanidine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(4,6-dimethyl-3-pyridinyl)methyl]guanidine (CID 122098121) is 1-(3-chloro-4-methoxyphenyl)-2-[(4,6-dimethyl-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[(4,6-dimethyl-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[(4,6-dimethyl-3-pyridinyl)methyl]guanidine is COc1ccc(N/C(N)=N/Cc2cnc(C)cc2C)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[(4,6-dimethyl-3-pyridinyl)methyl]guanidine?
The InChIKey is UVSYWUINPRZIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O/c1-10-6-11(2)19-8-12(10)9-20-16(18)21-13-4-5-15(22-3)14(17)7-13/h4-8H,9H2,1-3H3,(H3,18,20,21).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[(4,6-dimethyl-3-pyridinyl)methyl]guanidine?
1-(3-chloro-4-methoxyphenyl)-2-[(4,6-dimethyl-3-pyridinyl)methyl]guanidine has a molecular weight of 318.81 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[(4,6-dimethyl-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 122098121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).