1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine

C20H32N4O — CID 111189904

IUPAC1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCN(c2ccccc2)C1)NC1CCC(O)CC1
InChIInChI=1S/C20H32N4O/c1-2-21-20(23-17-8-10-19(25)11-9-17)22-14-16-12-13-24(15-16)18-6-4-3-5-7-18/h3-7,16-17,19,25H,2,8-15H2,1H3,(H2,21,22,23)
InChIKeyLUIFNOYRASIAAT-UHFFFAOYSA-N
MW344.50 g/mol
LogP2.37
Rot. Bonds5

About 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine

1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 111189904) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
PubChem CID111189904
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCN(c2ccccc2)C1)NC1CCC(O)CC1
InChIInChI=1S/C20H32N4O/c1-2-21-20(23-17-8-10-19(25)11-9-17)22-14-16-12-13-24(15-16)18-6-4-3-5-7-18/h3-7,16-17,19,25H,2,8-15H2,1H3,(H2,21,22,23)
InChIKeyLUIFNOYRASIAAT-UHFFFAOYSA-N
XLogP2.37
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.37
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-cyclopentyl-3-ethyl-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 110991739
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190491
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110989532
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110986781
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
CID 110992842
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111190685
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine
CID 110926517
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111924048
2-(cyclopropylmethyl)-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111923625
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110926516
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111190094
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111190517

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine (CID 111189904) is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine is CCN/C(=N\CC1CCN(c2ccccc2)C1)NC1CCC(O)CC1.
What is the InChIKey of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is LUIFNOYRASIAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O/c1-2-21-20(23-17-8-10-19(25)11-9-17)22-14-16-12-13-24(15-16)18-6-4-3-5-7-18/h3-7,16-17,19,25H,2,8-15H2,1H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 344.50 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111189904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).