1-[2-(3-chlorophenyl)cyclopropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine

C21H21ClN4O — CID 111980951

IUPAC1-[2-(3-chlorophenyl)cyclopropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1coc(-c2ccccc2)n1)NC1CC1c1cccc(Cl)c1
InChIInChI=1S/C21H21ClN4O/c1-23-21(26-19-11-18(19)15-8-5-9-16(22)10-15)24-12-17-13-27-20(25-17)14-6-3-2-4-7-14/h2-10,13,18-19H,11-12H2,1H3,(H2,23,24,26)
InChIKeyZRWOZDISAMHTAK-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.22
Rot. Bonds5

About 1-[2-(3-chlorophenyl)cyclopropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine

1-[2-(3-chlorophenyl)cyclopropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (PubChem CID 111980951) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)cyclopropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)cyclopropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
PubChem CID111980951
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name1-[2-(3-chlorophenyl)cyclopropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1coc(-c2ccccc2)n1)NC1CC1c1cccc(Cl)c1
InChIInChI=1S/C21H21ClN4O/c1-23-21(26-19-11-18(19)15-8-5-9-16(22)10-15)24-12-17-13-27-20(25-17)14-6-3-2-4-7-14/h2-10,13,18-19H,11-12H2,1H3,(H2,23,24,26)
InChIKeyZRWOZDISAMHTAK-UHFFFAOYSA-N
XLogP4.22
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.22
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-[2-(3-chlorophenyl)cyclopropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111770779
1-cyclopentyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111779619
1-cyclohexyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552387
1-[2-(3-chlorophenyl)cyclopropyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111771648
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553678
1-[2-(3-chlorophenyl)cyclopropyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111775476
1-[2-(3-chlorophenyl)cyclopropyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111770510
1-[2-(3-chlorophenyl)cyclopropyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111775567
1-ethyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552463
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111551838
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine
CID 119146347
1-[2-(3-chlorophenyl)cyclopropyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111772220

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)cyclopropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[2-(3-chlorophenyl)cyclopropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (CID 111980951) is 1-[2-(3-chlorophenyl)cyclopropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3-chlorophenyl)cyclopropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(3-chlorophenyl)cyclopropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is C/N=C(\NCc1coc(-c2ccccc2)n1)NC1CC1c1cccc(Cl)c1.
What is the InChIKey of 1-[2-(3-chlorophenyl)cyclopropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The InChIKey is ZRWOZDISAMHTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-23-21(26-19-11-18(19)15-8-5-9-16(22)10-15)24-12-17-13-27-20(25-17)14-6-3-2-4-7-14/h2-10,13,18-19H,11-12H2,1H3,(H2,23,24,26).
What are the key properties of 1-[2-(3-chlorophenyl)cyclopropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
1-[2-(3-chlorophenyl)cyclopropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine has a molecular weight of 380.88 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)cyclopropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111980951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).