2-[2-(4-butoxyphenyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine

C21H35N3O2 — CID 111190812

IUPAC2-[2-(4-butoxyphenyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
SMILESCCCCOc1ccc(CC/N=C(\NCC)NC2CCC(O)CC2)cc1
InChIInChI=1S/C21H35N3O2/c1-3-5-16-26-20-12-6-17(7-13-20)14-15-23-21(22-4-2)24-18-8-10-19(25)11-9-18/h6-7,12-13,18-19,25H,3-5,8-11,14-16H2,1-2H3,(H2,22,23,24)
InChIKeyYDQRQDXKCDGRAD-UHFFFAOYSA-N
MW361.53 g/mol
LogP3.27
Rot. Bonds9

About 2-[2-(4-butoxyphenyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine

2-[2-(4-butoxyphenyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine (PubChem CID 111190812) has the molecular formula C21H35N3O2 and a molecular weight of 361.53 g/mol. Its IUPAC name is 2-[2-(4-butoxyphenyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine.

Molecular Properties

Compound Name2-[2-(4-butoxyphenyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
PubChem CID111190812
Molecular FormulaC21H35N3O2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC Name2-[2-(4-butoxyphenyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
SMILESCCCCOc1ccc(CC/N=C(\NCC)NC2CCC(O)CC2)cc1
InChIInChI=1S/C21H35N3O2/c1-3-5-16-26-20-12-6-17(7-13-20)14-15-23-21(22-4-2)24-18-8-10-19(25)11-9-18/h6-7,12-13,18-19,25H,3-5,8-11,14-16H2,1-2H3,(H2,22,23,24)
InChIKeyYDQRQDXKCDGRAD-UHFFFAOYSA-N
XLogP3.27
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine
CID 111978967
N-cyclopropyl-2-[4-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]phenoxy]acetamide
CID 111190628
2-(3-butoxypropyl)-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111189864
1-cyclopropyl-3-ethyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 110987715
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111189227
methyl 4-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzoate;hydroiodide
CID 111190193
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
CID 111189936
2-[4-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 110992692
2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-cyclopropyl-3-ethylguanidine
CID 110988788
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111190623
1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 110988257
1-ethyl-2-hexyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190892

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butoxyphenyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine?
The IUPAC name of 2-[2-(4-butoxyphenyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine (CID 111190812) is 2-[2-(4-butoxyphenyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine.
What is the SMILES notation for 2-[2-(4-butoxyphenyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine?
The canonical SMILES for 2-[2-(4-butoxyphenyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine is CCCCOc1ccc(CC/N=C(\NCC)NC2CCC(O)CC2)cc1.
What is the InChIKey of 2-[2-(4-butoxyphenyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine?
The InChIKey is YDQRQDXKCDGRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O2/c1-3-5-16-26-20-12-6-17(7-13-20)14-15-23-21(22-4-2)24-18-8-10-19(25)11-9-18/h6-7,12-13,18-19,25H,3-5,8-11,14-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-[2-(4-butoxyphenyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine?
2-[2-(4-butoxyphenyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine has a molecular weight of 361.53 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butoxyphenyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine is sourced from PubChem (CID 111190812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).