2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine

C20H31ClN4O — CID 111081165

IUPAC2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN1CCCC1CN/C(N)=N/CC1(c2cccc(Cl)c2)CCOCC1
InChIInChI=1S/C20H31ClN4O/c1-2-25-10-4-7-18(25)14-23-19(22)24-15-20(8-11-26-12-9-20)16-5-3-6-17(21)13-16/h3,5-6,13,18H,2,4,7-12,14-15H2,1H3,(H3,22,23,24)
InChIKeyYRDNYVVPPOWTSC-UHFFFAOYSA-N
MW378.95 g/mol
LogP2.78
Rot. Bonds6

About 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine

2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine (PubChem CID 111081165) has the molecular formula C20H31ClN4O and a molecular weight of 378.95 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
PubChem CID111081165
Molecular FormulaC20H31ClN4O
Molecular Weight378.95 g/mol
Exact Mass378.22
IUPAC Name2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN1CCCC1CN/C(N)=N/CC1(c2cccc(Cl)c2)CCOCC1
InChIInChI=1S/C20H31ClN4O/c1-2-25-10-4-7-18(25)14-23-19(22)24-15-20(8-11-26-12-9-20)16-5-3-6-17(21)13-16/h3,5-6,13,18H,2,4,7-12,14-15H2,1H3,(H3,22,23,24)
InChIKeyYRDNYVVPPOWTSC-UHFFFAOYSA-N
XLogP2.78
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.95
LogP ≤ 52.78
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

2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111262820
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111263025
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]guanidine
CID 110918050
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111081118
2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111837287
1-[2-(3-chlorophenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111031372
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine
CID 111911816
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111963033
1-butyl-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111640337
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 111044154
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(1-propan-2-ylcyclopropyl)methyl]guanidine
CID 111970324
2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110918231

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The IUPAC name of 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine (CID 111081165) is 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The canonical SMILES for 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine is CCN1CCCC1CN/C(N)=N/CC1(c2cccc(Cl)c2)CCOCC1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The InChIKey is YRDNYVVPPOWTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4O/c1-2-25-10-4-7-18(25)14-23-19(22)24-15-20(8-11-26-12-9-20)16-5-3-6-17(21)13-16/h3,5-6,13,18H,2,4,7-12,14-15H2,1H3,(H3,22,23,24).
What are the key properties of 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine has a molecular weight of 378.95 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine is sourced from PubChem (CID 111081165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).