1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(1-hydroxycyclohexyl)methyl]guanidine

C17H34N4O — CID 111261925

IUPAC1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(1-hydroxycyclohexyl)methyl]guanidine
SMILESCCN/C(=N\CC1(O)CCCCC1)NCC1CCCN1CC
InChIInChI=1S/C17H34N4O/c1-3-18-16(19-13-15-9-8-12-21(15)4-2)20-14-17(22)10-6-5-7-11-17/h15,22H,3-14H2,1-2H3,(H2,18,19,20)
InChIKeyHHVGSSSLFRBXQF-UHFFFAOYSA-N
MW310.49 g/mol
LogP1.72
Rot. Bonds6

About 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(1-hydroxycyclohexyl)methyl]guanidine

1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(1-hydroxycyclohexyl)methyl]guanidine (PubChem CID 111261925) has the molecular formula C17H34N4O and a molecular weight of 310.49 g/mol. Its IUPAC name is 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(1-hydroxycyclohexyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(1-hydroxycyclohexyl)methyl]guanidine
PubChem CID111261925
Molecular FormulaC17H34N4O
Molecular Weight310.49 g/mol
Exact Mass310.27
IUPAC Name1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(1-hydroxycyclohexyl)methyl]guanidine
SMILESCCN/C(=N\CC1(O)CCCCC1)NCC1CCCN1CC
InChIInChI=1S/C17H34N4O/c1-3-18-16(19-13-15-9-8-12-21(15)4-2)20-14-17(22)10-6-5-7-11-17/h15,22H,3-14H2,1-2H3,(H2,18,19,20)
InChIKeyHHVGSSSLFRBXQF-UHFFFAOYSA-N
XLogP1.72
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 51.72
H-Bond Donors ≤ 53
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-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111260913
2-(cyclopropylmethyl)-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111261115
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111263025
2-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 110953737
2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111837287
2-[(4-bromophenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111749913
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111260497
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111262315
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111982761
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111260796
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111262543
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111262820

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(1-hydroxycyclohexyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(1-hydroxycyclohexyl)methyl]guanidine (CID 111261925) is 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(1-hydroxycyclohexyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(1-hydroxycyclohexyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(1-hydroxycyclohexyl)methyl]guanidine is CCN/C(=N\CC1(O)CCCCC1)NCC1CCCN1CC.
What is the InChIKey of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(1-hydroxycyclohexyl)methyl]guanidine?
The InChIKey is HHVGSSSLFRBXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O/c1-3-18-16(19-13-15-9-8-12-21(15)4-2)20-14-17(22)10-6-5-7-11-17/h15,22H,3-14H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(1-hydroxycyclohexyl)methyl]guanidine?
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(1-hydroxycyclohexyl)methyl]guanidine has a molecular weight of 310.49 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(1-hydroxycyclohexyl)methyl]guanidine is sourced from PubChem (CID 111261925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).