1-[4-(diethylamino)butyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine

C24H44N4O3 — CID 111872233

IUPAC1-[4-(diethylamino)butyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
SMILESCCN(CC)CCCCN/C(=N\CCCOCCOC)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C24H44N4O3/c1-6-28(7-2)17-9-8-15-25-24(26-16-10-18-30-20-19-29-5)27-22-11-13-23(14-12-22)31-21(3)4/h11-14,21H,6-10,15-20H2,1-5H3,(H2,25,26,27)
InChIKeyMBPFBNLBWGYRQW-UHFFFAOYSA-N
MW436.64 g/mol
LogP4.01
Rot. Bonds17

About 1-[4-(diethylamino)butyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine

1-[4-(diethylamino)butyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine (PubChem CID 111872233) has the molecular formula C24H44N4O3 and a molecular weight of 436.64 g/mol. Its IUPAC name is 1-[4-(diethylamino)butyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine.

Molecular Properties

Compound Name1-[4-(diethylamino)butyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
PubChem CID111872233
Molecular FormulaC24H44N4O3
Molecular Weight436.64 g/mol
Exact Mass436.34
IUPAC Name1-[4-(diethylamino)butyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
SMILESCCN(CC)CCCCN/C(=N\CCCOCCOC)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C24H44N4O3/c1-6-28(7-2)17-9-8-15-25-24(26-16-10-18-30-20-19-29-5)27-22-11-13-23(14-12-22)31-21(3)4/h11-14,21H,6-10,15-20H2,1-5H3,(H2,25,26,27)
InChIKeyMBPFBNLBWGYRQW-UHFFFAOYSA-N
XLogP4.01
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.64
LogP ≤ 54.01
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-(4-propan-2-yloxyphenyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111872231
N-[2-[[N'-[3-(2-methoxyethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111871777
methyl 3-[[N'-[3-(2-methoxyethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111871890
2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111872016
2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111861645
2-[3-(cyclopropylmethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111868973
2-[3-(2-methoxyethoxy)propyl]-1-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111863243
2-[3-(cyclopropylmethoxy)propyl]-1-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111869504
1-[3-(2-methoxyethoxy)propyl]-2-[3-(1-methylpyrazol-4-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872433

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)butyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The IUPAC name of 1-[4-(diethylamino)butyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine (CID 111872233) is 1-[4-(diethylamino)butyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine.
What is the SMILES notation for 1-[4-(diethylamino)butyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The canonical SMILES for 1-[4-(diethylamino)butyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine is CCN(CC)CCCCN/C(=N\CCCOCCOC)Nc1ccc(OC(C)C)cc1.
What is the InChIKey of 1-[4-(diethylamino)butyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The InChIKey is MBPFBNLBWGYRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N4O3/c1-6-28(7-2)17-9-8-15-25-24(26-16-10-18-30-20-19-29-5)27-22-11-13-23(14-12-22)31-21(3)4/h11-14,21H,6-10,15-20H2,1-5H3,(H2,25,26,27).
What are the key properties of 1-[4-(diethylamino)butyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?
1-[4-(diethylamino)butyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine has a molecular weight of 436.64 g/mol, XLogP of 4.01, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)butyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine is sourced from PubChem (CID 111872233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).