1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

C23H28ClN5O2 — CID 111850512

IUPAC1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCOc1c(Cl)cc(CN/C(=N/C)NCc2ccccc2Cn2cccn2)cc1OC
InChIInChI=1S/C23H28ClN5O2/c1-4-31-22-20(24)12-17(13-21(22)30-3)14-26-23(25-2)27-15-18-8-5-6-9-19(18)16-29-11-7-10-28-29/h5-13H,4,14-16H2,1-3H3,(H2,25,26,27)
InChIKeyMPXPKLSUQSXFLY-UHFFFAOYSA-N
MW441.96 g/mol
LogP3.86
Rot. Bonds9

About 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111850512) has the molecular formula C23H28ClN5O2 and a molecular weight of 441.96 g/mol. Its IUPAC name is 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111850512
Molecular FormulaC23H28ClN5O2
Molecular Weight441.96 g/mol
Exact Mass441.19
IUPAC Name1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCOc1c(Cl)cc(CN/C(=N/C)NCc2ccccc2Cn2cccn2)cc1OC
InChIInChI=1S/C23H28ClN5O2/c1-4-31-22-20(24)12-17(13-21(22)30-3)14-26-23(25-2)27-15-18-8-5-6-9-19(18)16-29-11-7-10-28-29/h5-13H,4,14-16H2,1-3H3,(H2,25,26,27)
InChIKeyMPXPKLSUQSXFLY-UHFFFAOYSA-N
XLogP3.86
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850578
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111215665
3-chloro-4-ethoxy-5-methoxy-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 41419081
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863357
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111864704
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191405
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850870
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136029
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111191406
1-[(2-chlorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111175141
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111183196
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111852153

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111850512) is 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is CCOc1c(Cl)cc(CN/C(=N/C)NCc2ccccc2Cn2cccn2)cc1OC.
What is the InChIKey of 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is MPXPKLSUQSXFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O2/c1-4-31-22-20(24)12-17(13-21(22)30-3)14-26-23(25-2)27-15-18-8-5-6-9-19(18)16-29-11-7-10-28-29/h5-13H,4,14-16H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 441.96 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111850512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).