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

C22H35ClN4O — CID 111837287

IUPAC2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2Cl)CCOCC1)NCC1CCCN1CC
InChIInChI=1S/C22H35ClN4O/c1-3-24-21(25-16-18-8-7-13-27(18)4-2)26-17-22(11-14-28-15-12-22)19-9-5-6-10-20(19)23/h5-6,9-10,18H,3-4,7-8,11-17H2,1-2H3,(H2,24,25,26)
InChIKeyKQMXDKOHSKVZJD-UHFFFAOYSA-N
MW407.00 g/mol
LogP3.43
Rot. Bonds7

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

2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine (PubChem CID 111837287) has the molecular formula C22H35ClN4O and a molecular weight of 407.00 g/mol. Its IUPAC name is 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
PubChem CID111837287
Molecular FormulaC22H35ClN4O
Molecular Weight407.00 g/mol
Exact Mass406.25
IUPAC Name2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2Cl)CCOCC1)NCC1CCCN1CC
InChIInChI=1S/C22H35ClN4O/c1-3-24-21(25-16-18-8-7-13-27(18)4-2)26-17-22(11-14-28-15-12-22)19-9-5-6-10-20(19)23/h5-6,9-10,18H,3-4,7-8,11-17H2,1-2H3,(H2,24,25,26)
InChIKeyKQMXDKOHSKVZJD-UHFFFAOYSA-N
XLogP3.43
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.00
LogP ≤ 53.43
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-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111263025
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111262820
2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111834557
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111262817
2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111839798
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111081165
2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine
CID 109409357
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111260913
1-(cyclopropylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111870736
2-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 110953737
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111261925
1-(cyclopropylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111869800

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The IUPAC name of 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine (CID 111837287) is 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine.
What is the SMILES notation for 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The canonical SMILES for 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine is CCN/C(=N\CC1(c2ccccc2Cl)CCOCC1)NCC1CCCN1CC.
What is the InChIKey of 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The InChIKey is KQMXDKOHSKVZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35ClN4O/c1-3-24-21(25-16-18-8-7-13-27(18)4-2)26-17-22(11-14-28-15-12-22)19-9-5-6-10-20(19)23/h5-6,9-10,18H,3-4,7-8,11-17H2,1-2H3,(H2,24,25,26).
What are the key properties of 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine has a molecular weight of 407.00 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine is sourced from PubChem (CID 111837287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).