1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine

C21H29ClN4O2 — CID 109432069

IUPAC1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCC1(c2cccc(Cl)c2)CCOCC1
InChIInChI=1S/C21H29ClN4O2/c1-4-23-20(24-13-19-26-15(2)16(3)28-19)25-14-21(8-10-27-11-9-21)17-6-5-7-18(22)12-17/h5-7,12H,4,8-11,13-14H2,1-3H3,(H2,23,24,25)
InChIKeyKYZCJGQKDLTGNV-UHFFFAOYSA-N
MW404.94 g/mol
LogP3.75
Rot. Bonds6

About 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine

1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine (PubChem CID 109432069) has the molecular formula C21H29ClN4O2 and a molecular weight of 404.94 g/mol. Its IUPAC name is 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
PubChem CID109432069
Molecular FormulaC21H29ClN4O2
Molecular Weight404.94 g/mol
Exact Mass404.20
IUPAC Name1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCC1(c2cccc(Cl)c2)CCOCC1
InChIInChI=1S/C21H29ClN4O2/c1-4-23-20(24-13-19-26-15(2)16(3)28-19)25-14-21(8-10-27-11-9-21)17-6-5-7-18(22)12-17/h5-7,12H,4,8-11,13-14H2,1-3H3,(H2,23,24,25)
InChIKeyKYZCJGQKDLTGNV-UHFFFAOYSA-N
XLogP3.75
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 53.75
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'}

Analyze 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110967968
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111687396
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967967
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111690088
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111640246
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179536
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111638664
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111640228
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]guanidine
CID 109430337
1-ethyl-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893044
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-ethylcyclopentyl)methyl]guanidine;hydroiodide
CID 109430348
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-hydroxycyclohexyl)methyl]guanidine
CID 109432511

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine?
The IUPAC name of 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine (CID 109432069) is 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine?
The canonical SMILES for 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1nc(C)c(C)o1)NCC1(c2cccc(Cl)c2)CCOCC1.
What is the InChIKey of 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine?
The InChIKey is KYZCJGQKDLTGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O2/c1-4-23-20(24-13-19-26-15(2)16(3)28-19)25-14-21(8-10-27-11-9-21)17-6-5-7-18(22)12-17/h5-7,12H,4,8-11,13-14H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine?
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine has a molecular weight of 404.94 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine is sourced from PubChem (CID 109432069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).