1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine

C21H26Cl2N4O — CID 110967980

IUPAC1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccccn1)NCC1(c2ccc(Cl)cc2Cl)CCOCC1
InChIInChI=1S/C21H26Cl2N4O/c1-2-24-20(26-14-17-5-3-4-10-25-17)27-15-21(8-11-28-12-9-21)18-7-6-16(22)13-19(18)23/h3-7,10,13H,2,8-9,11-12,14-15H2,1H3,(H2,24,26,27)
InChIKeyQGBLWLYEOUGDII-UHFFFAOYSA-N
MW421.37 g/mol
LogP4.19
Rot. Bonds6

About 1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine

1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine (PubChem CID 110967980) has the molecular formula C21H26Cl2N4O and a molecular weight of 421.37 g/mol. Its IUPAC name is 1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
PubChem CID110967980
Molecular FormulaC21H26Cl2N4O
Molecular Weight421.37 g/mol
Exact Mass420.15
IUPAC Name1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccccn1)NCC1(c2ccc(Cl)cc2Cl)CCOCC1
InChIInChI=1S/C21H26Cl2N4O/c1-2-24-20(26-14-17-5-3-4-10-25-17)27-15-21(8-11-28-12-9-21)18-7-6-16(22)13-19(18)23/h3-7,10,13H,2,8-9,11-12,14-15H2,1H3,(H2,24,26,27)
InChIKeyQGBLWLYEOUGDII-UHFFFAOYSA-N
XLogP4.19
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 54.19
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-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110967968
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967967
2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111850052
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110970323
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111836335
1-(cyclopropylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111870736
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969467
2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472243
2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111897188
2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111188305
1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937327
2-[(2,4-dichlorophenyl)methyl]-1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine
CID 111782195

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine?
The IUPAC name of 1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine (CID 110967980) is 1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine?
The canonical SMILES for 1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine is CCN/C(=N\Cc1ccccn1)NCC1(c2ccc(Cl)cc2Cl)CCOCC1.
What is the InChIKey of 1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine?
The InChIKey is QGBLWLYEOUGDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N4O/c1-2-24-20(26-14-17-5-3-4-10-25-17)27-15-21(8-11-28-12-9-21)18-7-6-16(22)13-19(18)23/h3-7,10,13H,2,8-9,11-12,14-15H2,1H3,(H2,24,26,27).
What are the key properties of 1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine?
1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine has a molecular weight of 421.37 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine is sourced from PubChem (CID 110967980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).