1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine

C22H39N3O2 — CID 111717752

IUPAC1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine
SMILESCCOC(CCN/C(=N\C)NCCCCOCCc1ccccc1)C(C)C
InChIInChI=1S/C22H39N3O2/c1-5-27-21(19(2)3)13-16-25-22(23-4)24-15-9-10-17-26-18-14-20-11-7-6-8-12-20/h6-8,11-12,19,21H,5,9-10,13-18H2,1-4H3,(H2,23,24,25)
InChIKeyLWBDESRXELXXKA-UHFFFAOYSA-N
MW377.57 g/mol
LogP3.64
Rot. Bonds14

About 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine

1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine (PubChem CID 111717752) has the molecular formula C22H39N3O2 and a molecular weight of 377.57 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine
PubChem CID111717752
Molecular FormulaC22H39N3O2
Molecular Weight377.57 g/mol
Exact Mass377.30
IUPAC Name1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine
SMILESCCOC(CCN/C(=N\C)NCCCCOCCc1ccccc1)C(C)C
InChIInChI=1S/C22H39N3O2/c1-5-27-21(19(2)3)13-16-25-22(23-4)24-15-9-10-17-26-18-14-20-11-7-6-8-12-20/h6-8,11-12,19,21H,5,9-10,13-18H2,1-4H3,(H2,23,24,25)
InChIKeyLWBDESRXELXXKA-UHFFFAOYSA-N
XLogP3.64
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.57
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethoxybutyl)-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111946076
2-methyl-1-pentyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111128572
1-(3-benzylsulfonylpropyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111717517
1-(2-butoxyethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111717144
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111400396
1-(3-ethoxy-4-methylpentyl)-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111718239
1-[3-(benzenesulfonyl)propyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111718082
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine
CID 110999725
2-methyl-1-(4-phenylmethoxybutyl)-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199539
2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471348
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111716960
1-(3-ethoxy-4-methylpentyl)-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide
CID 111716859

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine (CID 111717752) is 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine is CCOC(CCN/C(=N\C)NCCCCOCCc1ccccc1)C(C)C.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine?
The InChIKey is LWBDESRXELXXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O2/c1-5-27-21(19(2)3)13-16-25-22(23-4)24-15-9-10-17-26-18-14-20-11-7-6-8-12-20/h6-8,11-12,19,21H,5,9-10,13-18H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine?
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine has a molecular weight of 377.57 g/mol, XLogP of 3.64, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine is sourced from PubChem (CID 111717752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).