1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(5-methylhexan-2-yl)guanidine

C17H37N3O — CID 111789858

IUPAC1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(5-methylhexan-2-yl)guanidine
SMILESCCCC(CCO)C/N=C(\NCC)NC(C)CCC(C)C
InChIInChI=1S/C17H37N3O/c1-6-8-16(11-12-21)13-19-17(18-7-2)20-15(5)10-9-14(3)4/h14-16,21H,6-13H2,1-5H3,(H2,18,19,20)
InChIKeyVFSACOFBIXJTPD-UHFFFAOYSA-N
MW299.50 g/mol
LogP3.16
Rot. Bonds11

About 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(5-methylhexan-2-yl)guanidine

1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(5-methylhexan-2-yl)guanidine (PubChem CID 111789858) has the molecular formula C17H37N3O and a molecular weight of 299.50 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(5-methylhexan-2-yl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(5-methylhexan-2-yl)guanidine
PubChem CID111789858
Molecular FormulaC17H37N3O
Molecular Weight299.50 g/mol
Exact Mass299.29
IUPAC Name1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(5-methylhexan-2-yl)guanidine
SMILESCCCC(CCO)C/N=C(\NCC)NC(C)CCC(C)C
InChIInChI=1S/C17H37N3O/c1-6-8-16(11-12-21)13-19-17(18-7-2)20-15(5)10-9-14(3)4/h14-16,21H,6-13H2,1-5H3,(H2,18,19,20)
InChIKeyVFSACOFBIXJTPD-UHFFFAOYSA-N
XLogP3.16
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.50
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-diethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111498077
1-[2-(diethylamino)propyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111712873
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-prop-2-enylguanidine
CID 111548591
N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111712788
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-methylbutyl)guanidine;hydroiodide
CID 111548324
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-propan-2-yloxypropyl)guanidine
CID 111712426
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111712226
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(methanesulfonamido)ethyl]guanidine
CID 111712737
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111789914
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-methylsulfonylpropyl)guanidine
CID 111713151
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111789913
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-(2-methylpropyl)guanidine
CID 111714547

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(5-methylhexan-2-yl)guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(5-methylhexan-2-yl)guanidine (CID 111789858) is 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(5-methylhexan-2-yl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(5-methylhexan-2-yl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(5-methylhexan-2-yl)guanidine is CCCC(CCO)C/N=C(\NCC)NC(C)CCC(C)C.
What is the InChIKey of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(5-methylhexan-2-yl)guanidine?
The InChIKey is VFSACOFBIXJTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N3O/c1-6-8-16(11-12-21)13-19-17(18-7-2)20-15(5)10-9-14(3)4/h14-16,21H,6-13H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(5-methylhexan-2-yl)guanidine?
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(5-methylhexan-2-yl)guanidine has a molecular weight of 299.50 g/mol, XLogP of 3.16, 11 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(5-methylhexan-2-yl)guanidine is sourced from PubChem (CID 111789858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).