2-[(1-ethylpiperidin-3-yl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine

C24H42N4O3 — CID 111872195

IUPAC2-[(1-ethylpiperidin-3-yl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
SMILESCCN1CCCC(C/N=C(\NCCCOCCOC)Nc2ccc(OC(C)C)cc2)C1
InChIInChI=1S/C24H42N4O3/c1-5-28-14-6-8-21(19-28)18-26-24(25-13-7-15-30-17-16-29-4)27-22-9-11-23(12-10-22)31-20(2)3/h9-12,20-21H,5-8,13-19H2,1-4H3,(H2,25,26,27)
InChIKeyUTCRIUMAOPXKTI-UHFFFAOYSA-N
MW434.63 g/mol
LogP3.62
Rot. Bonds13

About 2-[(1-ethylpiperidin-3-yl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine

2-[(1-ethylpiperidin-3-yl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine (PubChem CID 111872195) has the molecular formula C24H42N4O3 and a molecular weight of 434.63 g/mol. Its IUPAC name is 2-[(1-ethylpiperidin-3-yl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine.

Molecular Properties

Compound Name2-[(1-ethylpiperidin-3-yl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
PubChem CID111872195
Molecular FormulaC24H42N4O3
Molecular Weight434.63 g/mol
Exact Mass434.33
IUPAC Name2-[(1-ethylpiperidin-3-yl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
SMILESCCN1CCCC(C/N=C(\NCCCOCCOC)Nc2ccc(OC(C)C)cc2)C1
InChIInChI=1S/C24H42N4O3/c1-5-28-14-6-8-21(19-28)18-26-24(25-13-7-15-30-17-16-29-4)27-22-9-11-23(12-10-22)31-20(2)3/h9-12,20-21H,5-8,13-19H2,1-4H3,(H2,25,26,27)
InChIKeyUTCRIUMAOPXKTI-UHFFFAOYSA-N
XLogP3.62
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111872231
1-[3-(2-methoxyethoxy)propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111871997
1-[4-(2-methoxyethoxy)butyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111871923
1-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872125
2-[3-(2-methoxyethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111871859
1-(3-methoxypropyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111494370
2-[3-(2-methoxyethoxy)propyl]-1-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111863243
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111872193
1-[3-(2-methoxyethoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111871872
N-[2-[[N'-[3-(2-methoxyethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111871777
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872145
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[3-(cyclopropylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111869506

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpiperidin-3-yl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The IUPAC name of 2-[(1-ethylpiperidin-3-yl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine (CID 111872195) is 2-[(1-ethylpiperidin-3-yl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine.
What is the SMILES notation for 2-[(1-ethylpiperidin-3-yl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The canonical SMILES for 2-[(1-ethylpiperidin-3-yl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine is CCN1CCCC(C/N=C(\NCCCOCCOC)Nc2ccc(OC(C)C)cc2)C1.
What is the InChIKey of 2-[(1-ethylpiperidin-3-yl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The InChIKey is UTCRIUMAOPXKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N4O3/c1-5-28-14-6-8-21(19-28)18-26-24(25-13-7-15-30-17-16-29-4)27-22-9-11-23(12-10-22)31-20(2)3/h9-12,20-21H,5-8,13-19H2,1-4H3,(H2,25,26,27).
What are the key properties of 2-[(1-ethylpiperidin-3-yl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?
2-[(1-ethylpiperidin-3-yl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine has a molecular weight of 434.63 g/mol, XLogP of 3.62, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpiperidin-3-yl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine is sourced from PubChem (CID 111872195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).