1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide

C21H28ClIN4O — CID 110967967

IUPAC1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCC1(c2cccc(Cl)c2)CCOCC1.I
InChIInChI=1S/C21H27ClN4O.HI/c1-2-23-20(25-15-19-8-3-4-11-24-19)26-16-21(9-12-27-13-10-21)17-6-5-7-18(22)14-17;/h3-8,11,14H,2,9-10,12-13,15-16H2,1H3,(H2,23,25,26);1H
InChIKeyYPEASCWWZWPDQN-UHFFFAOYSA-N
MW514.84 g/mol
LogP4.16
Rot. Bonds6

About 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide

1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110967967) has the molecular formula C21H28ClIN4O and a molecular weight of 514.84 g/mol. Its IUPAC name is 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID110967967
Molecular FormulaC21H28ClIN4O
Molecular Weight514.84 g/mol
Exact Mass514.10
IUPAC Name1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCC1(c2cccc(Cl)c2)CCOCC1.I
InChIInChI=1S/C21H27ClN4O.HI/c1-2-23-20(25-15-19-8-3-4-11-24-19)26-16-21(9-12-27-13-10-21)17-6-5-7-18(22)14-17;/h3-8,11,14H,2,9-10,12-13,15-16H2,1H3,(H2,23,25,26);1H
InChIKeyYPEASCWWZWPDQN-UHFFFAOYSA-N
XLogP4.16
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.84
LogP ≤ 54.16
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110967968
1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110967980
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111194364
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109432069
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111640246
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110970323
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111639806
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179536
1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111581034
1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111581035
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111640228
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111640213

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 110967967) is 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccn1)NCC1(c2cccc(Cl)c2)CCOCC1.I.
What is the InChIKey of 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is YPEASCWWZWPDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O.HI/c1-2-23-20(25-15-19-8-3-4-11-24-19)26-16-21(9-12-27-13-10-21)17-6-5-7-18(22)14-17;/h3-8,11,14H,2,9-10,12-13,15-16H2,1H3,(H2,23,25,26);1H.
What are the key properties of 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 514.84 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110967967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).