1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine

C19H40N4O — CID 111717456

IUPAC1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine
SMILESCCCN1CCC(CN/C(=N/C)NCCC(OCC)C(C)C)CC1
InChIInChI=1S/C19H40N4O/c1-6-12-23-13-9-17(10-14-23)15-22-19(20-5)21-11-8-18(16(3)4)24-7-2/h16-18H,6-15H2,1-5H3,(H2,20,21,22)
InChIKeyKEZAKOHBHNCBRB-UHFFFAOYSA-N
MW340.56 g/mol
LogP2.72
Rot. Bonds10

About 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine

1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine (PubChem CID 111717456) has the molecular formula C19H40N4O and a molecular weight of 340.56 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine
PubChem CID111717456
Molecular FormulaC19H40N4O
Molecular Weight340.56 g/mol
Exact Mass340.32
IUPAC Name1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine
SMILESCCCN1CCC(CN/C(=N/C)NCCC(OCC)C(C)C)CC1
InChIInChI=1S/C19H40N4O/c1-6-12-23-13-9-17(10-14-23)15-22-19(20-5)21-11-8-18(16(3)4)24-7-2/h16-18H,6-15H2,1-5H3,(H2,20,21,22)
InChIKeyKEZAKOHBHNCBRB-UHFFFAOYSA-N
XLogP2.72
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.56
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111716986
1-(3-ethoxy-4-methylpentyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111717283
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111718484
2-methyl-1-propan-2-yl-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111127385
2-methyl-1-(2-methylsulfanylethyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111346268
1-[(3R)-3-ethoxy-4-methylpentyl]-3-ethyl-2-methylguanidine
CID 97220766
2-methyl-1-(2-piperidin-1-ylethyl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111417008
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111717474
1-(2-butoxyethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111717144
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111717167
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine
CID 111718390
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111718091

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine (CID 111717456) is 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine is CCCN1CCC(CN/C(=N/C)NCCC(OCC)C(C)C)CC1.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine?
The InChIKey is KEZAKOHBHNCBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N4O/c1-6-12-23-13-9-17(10-14-23)15-22-19(20-5)21-11-8-18(16(3)4)24-7-2/h16-18H,6-15H2,1-5H3,(H2,20,21,22).
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine?
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine has a molecular weight of 340.56 g/mol, XLogP of 2.72, 10 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-[(1-propylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 111717456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).