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

C23H38N4O3 — CID 109388718

IUPAC1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine
SMILESCCN/C(=N\CC1(CCOC)CC1)NC1CCN(c2cc(OC)cc(OC)c2)CC1
InChIInChI=1S/C23H38N4O3/c1-5-24-22(25-17-23(8-9-23)10-13-28-2)26-18-6-11-27(12-7-18)19-14-20(29-3)16-21(15-19)30-4/h14-16,18H,5-13,17H2,1-4H3,(H2,24,25,26)
InChIKeyHXGTYURHQNPKDB-UHFFFAOYSA-N
MW418.58 g/mol
LogP3.04
Rot. Bonds10

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

1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine (PubChem CID 109388718) has the molecular formula C23H38N4O3 and a molecular weight of 418.58 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine.

Molecular Properties

Compound Name1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine
PubChem CID109388718
Molecular FormulaC23H38N4O3
Molecular Weight418.58 g/mol
Exact Mass418.29
IUPAC Name1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine
SMILESCCN/C(=N\CC1(CCOC)CC1)NC1CCN(c2cc(OC)cc(OC)c2)CC1
InChIInChI=1S/C23H38N4O3/c1-5-24-22(25-17-23(8-9-23)10-13-28-2)26-18-6-11-27(12-7-18)19-14-20(29-3)16-21(15-19)30-4/h14-16,18H,5-13,17H2,1-4H3,(H2,24,25,26)
InChIKeyHXGTYURHQNPKDB-UHFFFAOYSA-N
XLogP3.04
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 53.04
H-Bond Donors ≤ 52
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-hydroxycyclobutyl)methyl]guanidine
CID 109388089
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine
CID 109464106
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]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109387910
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(5-methoxypentyl)guanidine;hydroiodide
CID 111925300
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 109387122
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
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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine?
The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine (CID 109388718) is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine.
What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine?
The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine is CCN/C(=N\CC1(CCOC)CC1)NC1CCN(c2cc(OC)cc(OC)c2)CC1.
What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine?
The InChIKey is HXGTYURHQNPKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3/c1-5-24-22(25-17-23(8-9-23)10-13-28-2)26-18-6-11-27(12-7-18)19-14-20(29-3)16-21(15-19)30-4/h14-16,18H,5-13,17H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine?
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine has a molecular weight of 418.58 g/mol, XLogP of 3.04, 10 rotatable bonds, 2 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-(2-methoxyethyl)cyclopropyl]methyl]guanidine is sourced from PubChem (CID 109388718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).