1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-phenylpiperazin-1-yl)propyl]guanidine

C22H37N5O — CID 111190094

IUPAC1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-phenylpiperazin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)N1CCN(c2ccccc2)CC1)NC1CCC(O)CC1
InChIInChI=1S/C22H37N5O/c1-3-23-22(25-19-9-11-21(28)12-10-19)24-17-18(2)26-13-15-27(16-14-26)20-7-5-4-6-8-20/h4-8,18-19,21,28H,3,9-17H2,1-2H3,(H2,23,24,25)
InChIKeyMLZDUKKTARZJQD-UHFFFAOYSA-N
MW387.57 g/mol
LogP2.06
Rot. Bonds6

About 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-phenylpiperazin-1-yl)propyl]guanidine

1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-phenylpiperazin-1-yl)propyl]guanidine (PubChem CID 111190094) has the molecular formula C22H37N5O and a molecular weight of 387.57 g/mol. Its IUPAC name is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-phenylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-phenylpiperazin-1-yl)propyl]guanidine
PubChem CID111190094
Molecular FormulaC22H37N5O
Molecular Weight387.57 g/mol
Exact Mass387.30
IUPAC Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-phenylpiperazin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)N1CCN(c2ccccc2)CC1)NC1CCC(O)CC1
InChIInChI=1S/C22H37N5O/c1-3-23-22(25-19-9-11-21(28)12-10-19)24-17-18(2)26-13-15-27(16-14-26)20-7-5-4-6-8-20/h4-8,18-19,21,28H,3,9-17H2,1-2H3,(H2,23,24,25)
InChIKeyMLZDUKKTARZJQD-UHFFFAOYSA-N
XLogP2.06
TPSA63.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(4-hydroxycyclohexyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111190517
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111189904
1-cyclopropyl-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 110987978
1-ethyl-2-[2-(4-phenylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473892
1-ethyl-3-(4-hydroxycyclohexyl)-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111979338
1-ethyl-2-[3-(4-phenylpiperazin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318459
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-(1-phenylpiperidin-4-yl)guanidine
CID 111992013
2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111979312
2-benzyl-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190104
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(4-methylcyclohexyl)guanidine
CID 111255723
1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318855
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111918179

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-phenylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-phenylpiperazin-1-yl)propyl]guanidine (CID 111190094) is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-phenylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-phenylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-phenylpiperazin-1-yl)propyl]guanidine is CCN/C(=N\CC(C)N1CCN(c2ccccc2)CC1)NC1CCC(O)CC1.
What is the InChIKey of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-phenylpiperazin-1-yl)propyl]guanidine?
The InChIKey is MLZDUKKTARZJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O/c1-3-23-22(25-19-9-11-21(28)12-10-19)24-17-18(2)26-13-15-27(16-14-26)20-7-5-4-6-8-20/h4-8,18-19,21,28H,3,9-17H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-phenylpiperazin-1-yl)propyl]guanidine?
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-phenylpiperazin-1-yl)propyl]guanidine has a molecular weight of 387.57 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-phenylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111190094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).