1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine

C21H34N4O3 — CID 109388089

IUPAC1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine
SMILESCCN/C(=N\CC1(O)CCC1)NC1CCN(c2cc(OC)cc(OC)c2)CC1
InChIInChI=1S/C21H34N4O3/c1-4-22-20(23-15-21(26)8-5-9-21)24-16-6-10-25(11-7-16)17-12-18(27-2)14-19(13-17)28-3/h12-14,16,26H,4-11,15H2,1-3H3,(H2,22,23,24)
InChIKeyHCZUZVJREKWQSJ-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.14
Rot. Bonds7

About 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine

1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine (PubChem CID 109388089) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine.

Molecular Properties

Compound Name1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine
PubChem CID109388089
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC Name1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine
SMILESCCN/C(=N\CC1(O)CCC1)NC1CCN(c2cc(OC)cc(OC)c2)CC1
InChIInChI=1S/C21H34N4O3/c1-4-22-20(23-15-21(26)8-5-9-21)24-16-6-10-25(11-7-16)17-12-18(27-2)14-19(13-17)28-3/h12-14,16,26H,4-11,15H2,1-3H3,(H2,22,23,24)
InChIKeyHCZUZVJREKWQSJ-UHFFFAOYSA-N
XLogP2.14
TPSA78.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine
CID 109388718
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-propylguanidine;hydroiodide
CID 109387148
2-butyl-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine
CID 109387461
2-(cyclopropylmethyl)-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 109387284
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide
CID 109387438
2-[2-[cyclopentyl(methyl)amino]ethyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine
CID 109388720
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109387910
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 109387274
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(4-methylpentyl)guanidine;hydroiodide
CID 109387308
2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine
CID 109387597
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]guanidine
CID 109387581
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-hydroxyethyl)guanidine
CID 111997155

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine?
The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine (CID 109388089) is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine.
What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine?
The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine is CCN/C(=N\CC1(O)CCC1)NC1CCN(c2cc(OC)cc(OC)c2)CC1.
What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine?
The InChIKey is HCZUZVJREKWQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-4-22-20(23-15-21(26)8-5-9-21)24-16-6-10-25(11-7-16)17-12-18(27-2)14-19(13-17)28-3/h12-14,16,26H,4-11,15H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine?
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine has a molecular weight of 390.53 g/mol, XLogP of 2.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine is sourced from PubChem (CID 109388089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).