2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine

C24H42N4O3 — CID 111872231

IUPAC2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
SMILESCOCCOCCC/N=C(\NCCCCN1CCCC1)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C24H42N4O3/c1-21(2)31-23-11-9-22(10-12-23)27-24(26-14-8-18-30-20-19-29-3)25-13-4-5-15-28-16-6-7-17-28/h9-12,21H,4-8,13-20H2,1-3H3,(H2,25,26,27)
InChIKeyUQHGRDIHYXREFG-UHFFFAOYSA-N
MW434.63 g/mol
LogP3.76
Rot. Bonds15

About 2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine

2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine (PubChem CID 111872231) has the molecular formula C24H42N4O3 and a molecular weight of 434.63 g/mol. Its IUPAC name is 2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine.

Molecular Properties

Compound Name2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
PubChem CID111872231
Molecular FormulaC24H42N4O3
Molecular Weight434.63 g/mol
Exact Mass434.33
IUPAC Name2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
SMILESCOCCOCCC/N=C(\NCCCCN1CCCC1)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C24H42N4O3/c1-21(2)31-23-11-9-22(10-12-23)27-24(26-14-8-18-30-20-19-29-3)25-13-4-5-15-28-16-6-7-17-28/h9-12,21H,4-8,13-20H2,1-3H3,(H2,25,26,27)
InChIKeyUQHGRDIHYXREFG-UHFFFAOYSA-N
XLogP3.76
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 53.76
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

1-[4-(2-methoxyethoxy)butyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111871923
2-[3-(2-methoxyethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111871859
1-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872125
2-[3-(2-methoxyethoxy)propyl]-1-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111863243
N-[2-[[N'-[3-(2-methoxyethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111871777
1-[4-(diethylamino)butyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872233
1-[3-(2-methoxyethoxy)propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111871997
methyl 3-[[N'-[3-(2-methoxyethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111871890
1-[3-(2-methoxyethoxy)propyl]-2-[3-(1-methylpyrazol-4-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872433
2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111872016
2-[(1-ethylpiperidin-3-yl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872195
2-[3-(cyclopropylmethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111868973

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine?
The IUPAC name of 2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine (CID 111872231) is 2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine.
What is the SMILES notation for 2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine?
The canonical SMILES for 2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine is COCCOCCC/N=C(\NCCCCN1CCCC1)Nc1ccc(OC(C)C)cc1.
What is the InChIKey of 2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine?
The InChIKey is UQHGRDIHYXREFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N4O3/c1-21(2)31-23-11-9-22(10-12-23)27-24(26-14-8-18-30-20-19-29-3)25-13-4-5-15-28-16-6-7-17-28/h9-12,21H,4-8,13-20H2,1-3H3,(H2,25,26,27).
What are the key properties of 2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine?
2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine has a molecular weight of 434.63 g/mol, XLogP of 3.76, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine is sourced from PubChem (CID 111872231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).