2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine

C20H31ClN4O — CID 111993943

IUPAC2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine
SMILESCCN/C(=N\CC(O)c1ccccc1Cl)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C20H31ClN4O/c1-2-22-20(23-13-19(26)17-9-5-6-10-18(17)21)24-15-11-12-25(14-15)16-7-3-4-8-16/h5-6,9-10,15-16,19,26H,2-4,7-8,11-14H2,1H3,(H2,22,23,24)
InChIKeyDWCLNMVVBAGMSG-UHFFFAOYSA-N
MW378.95 g/mol
LogP2.95
Rot. Bonds6

About 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine

2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine (PubChem CID 111993943) has the molecular formula C20H31ClN4O and a molecular weight of 378.95 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine
PubChem CID111993943
Molecular FormulaC20H31ClN4O
Molecular Weight378.95 g/mol
Exact Mass378.22
IUPAC Name2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine
SMILESCCN/C(=N\CC(O)c1ccccc1Cl)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C20H31ClN4O/c1-2-22-20(23-13-19(26)17-9-5-6-10-18(17)21)24-15-11-12-25(14-15)16-7-3-4-8-16/h5-6,9-10,15-16,19,26H,2-4,7-8,11-14H2,1H3,(H2,22,23,24)
InChIKeyDWCLNMVVBAGMSG-UHFFFAOYSA-N
XLogP2.95
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.95
LogP ≤ 52.95
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-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111993818
1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111990604
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide
CID 111994176
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpiperidin-4-yl)-3-ethylguanidine
CID 111990579
2-benzyl-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine
CID 111918453
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide
CID 111995448
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111920186
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111755216
2-(3-anilinopropyl)-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine;hydroiodide
CID 111918994
1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111990566
tert-butyl N-[4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate
CID 111993307
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
CID 111998580

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine?
The IUPAC name of 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine (CID 111993943) is 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine.
What is the SMILES notation for 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine?
The canonical SMILES for 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine is CCN/C(=N\CC(O)c1ccccc1Cl)NC1CCN(C2CCCC2)C1.
What is the InChIKey of 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine?
The InChIKey is DWCLNMVVBAGMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4O/c1-2-22-20(23-13-19(26)17-9-5-6-10-18(17)21)24-15-11-12-25(14-15)16-7-3-4-8-16/h5-6,9-10,15-16,19,26H,2-4,7-8,11-14H2,1H3,(H2,22,23,24).
What are the key properties of 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine?
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine has a molecular weight of 378.95 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine is sourced from PubChem (CID 111993943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).