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

C18H22ClN3O3 — CID 111068545

IUPAC2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine
SMILESCCOc1c(Cl)cc(C/N=C(\N)Nc2cccc(OC)c2)cc1OC
InChIInChI=1S/C18H22ClN3O3/c1-4-25-17-15(19)8-12(9-16(17)24-3)11-21-18(20)22-13-6-5-7-14(10-13)23-2/h5-10H,4,11H2,1-3H3,(H3,20,21,22)
InChIKeyBWTMKIZXCZMSFT-UHFFFAOYSA-N
MW363.85 g/mol
LogP3.68
Rot. Bonds7

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

2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine (PubChem CID 111068545) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine
PubChem CID111068545
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine
SMILESCCOc1c(Cl)cc(C/N=C(\N)Nc2cccc(OC)c2)cc1OC
InChIInChI=1S/C18H22ClN3O3/c1-4-25-17-15(19)8-12(9-16(17)24-3)11-21-18(20)22-13-6-5-7-14(10-13)23-2/h5-10H,4,11H2,1-3H3,(H3,20,21,22)
InChIKeyBWTMKIZXCZMSFT-UHFFFAOYSA-N
XLogP3.68
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111809159
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111068560
2-[(2-ethoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111044251
2-[[4-(2-methoxyphenoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111808572
2-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)guanidine
CID 111025676
2-[[4-(2-methoxyphenoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111808571
1-(3-methoxyphenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111032679
2-[[3-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111053993
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111068550
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 110925925
1-(3-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111063263
2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111051115

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine?
The IUPAC name of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine (CID 111068545) is 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine.
What is the SMILES notation for 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine?
The canonical SMILES for 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine is CCOc1c(Cl)cc(C/N=C(\N)Nc2cccc(OC)c2)cc1OC.
What is the InChIKey of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine?
The InChIKey is BWTMKIZXCZMSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-4-25-17-15(19)8-12(9-16(17)24-3)11-21-18(20)22-13-6-5-7-14(10-13)23-2/h5-10H,4,11H2,1-3H3,(H3,20,21,22).
What are the key properties of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine?
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine has a molecular weight of 363.85 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine is sourced from PubChem (CID 111068545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).