1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine

C20H33N3O3 — CID 109462562

IUPAC1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
SMILESCCN/C(=N\CC1(O)CCCCC1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C20H33N3O3/c1-3-21-19(22-16-20(24)11-5-4-6-12-20)23-17-9-7-10-18(15-17)26-14-8-13-25-2/h7,9-10,15,24H,3-6,8,11-14,16H2,1-2H3,(H2,21,22,23)
InChIKeyBEVLQTRVOJKIPU-UHFFFAOYSA-N
MW363.50 g/mol
LogP3.17
Rot. Bonds9

About 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine

1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine (PubChem CID 109462562) has the molecular formula C20H33N3O3 and a molecular weight of 363.50 g/mol. Its IUPAC name is 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
PubChem CID109462562
Molecular FormulaC20H33N3O3
Molecular Weight363.50 g/mol
Exact Mass363.25
IUPAC Name1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
SMILESCCN/C(=N\CC1(O)CCCCC1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C20H33N3O3/c1-3-21-19(22-16-20(24)11-5-4-6-12-20)23-17-9-7-10-18(15-17)26-14-8-13-25-2/h7,9-10,15,24H,3-6,8,11-14,16H2,1-2H3,(H2,21,22,23)
InChIKeyBEVLQTRVOJKIPU-UHFFFAOYSA-N
XLogP3.17
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-2-[(1-hydroxycyclobutyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109462193
1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461002
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 109461577
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-prop-2-enylguanidine;hydroiodide
CID 109460611
N-cyclohexyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide
CID 109462226
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 109461673
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 109460541
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 109460653
2-[2-(tert-butylamino)ethyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460131
methyl 3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]-2-methylpropanoate
CID 109460186
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109462186
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 109460219

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine?
The IUPAC name of 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine (CID 109462562) is 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine is CCN/C(=N\CC1(O)CCCCC1)Nc1cccc(OCCCOC)c1.
What is the InChIKey of 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine?
The InChIKey is BEVLQTRVOJKIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3/c1-3-21-19(22-16-20(24)11-5-4-6-12-20)23-17-9-7-10-18(15-17)26-14-8-13-25-2/h7,9-10,15,24H,3-6,8,11-14,16H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine?
1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine has a molecular weight of 363.50 g/mol, XLogP of 3.17, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine is sourced from PubChem (CID 109462562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).