1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine

C18H25ClN4O3 — CID 109430749

IUPAC1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
SMILESCCOc1c(Cl)cc(CN/C(=N/C)NCc2nc(C)c(C)o2)cc1OC
InChIInChI=1S/C18H25ClN4O3/c1-6-25-17-14(19)7-13(8-15(17)24-5)9-21-18(20-4)22-10-16-23-11(2)12(3)26-16/h7-8H,6,9-10H2,1-5H3,(H2,20,21,22)
InChIKeyGUZCMPUJMKSJRF-UHFFFAOYSA-N
MW380.88 g/mol
LogP3.22
Rot. Bonds7

About 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine

1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine (PubChem CID 109430749) has the molecular formula C18H25ClN4O3 and a molecular weight of 380.88 g/mol. Its IUPAC name is 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
PubChem CID109430749
Molecular FormulaC18H25ClN4O3
Molecular Weight380.88 g/mol
Exact Mass380.16
IUPAC Name1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
SMILESCCOc1c(Cl)cc(CN/C(=N/C)NCc2nc(C)c(C)o2)cc1OC
InChIInChI=1S/C18H25ClN4O3/c1-6-25-17-14(19)7-13(8-15(17)24-5)9-21-18(20-4)22-10-16-23-11(2)12(3)26-16/h7-8H,6,9-10H2,1-5H3,(H2,20,21,22)
InChIKeyGUZCMPUJMKSJRF-UHFFFAOYSA-N
XLogP3.22
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 53.22
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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine
CID 109428925
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942154
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111867290
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110982553
1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylguanidine
CID 111624552
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111215665
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940446
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136029
1-butan-2-yl-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110945665
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111711285
1-[(3-chloro-4-fluorophenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109431227
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
CID 109430323

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine (CID 109430749) is 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine is CCOc1c(Cl)cc(CN/C(=N/C)NCc2nc(C)c(C)o2)cc1OC.
What is the InChIKey of 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
The InChIKey is GUZCMPUJMKSJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O3/c1-6-25-17-14(19)7-13(8-15(17)24-5)9-21-18(20-4)22-10-16-23-11(2)12(3)26-16/h7-8H,6,9-10H2,1-5H3,(H2,20,21,22).
What are the key properties of 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine has a molecular weight of 380.88 g/mol, XLogP of 3.22, 7 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]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 109430749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).