1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-propan-2-yloxypropyl)guanidine

C16H35N3O2 — CID 111712426

IUPAC1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-propan-2-yloxypropyl)guanidine
SMILESCCCC(CCO)C/N=C(\NCC)NCCCOC(C)C
InChIInChI=1S/C16H35N3O2/c1-5-8-15(9-11-20)13-19-16(17-6-2)18-10-7-12-21-14(3)4/h14-15,20H,5-13H2,1-4H3,(H2,17,18,19)
InChIKeyKICKSCNONDVVSH-UHFFFAOYSA-N
MW301.47 g/mol
LogP2.16
Rot. Bonds12

About 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-propan-2-yloxypropyl)guanidine

1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-propan-2-yloxypropyl)guanidine (PubChem CID 111712426) has the molecular formula C16H35N3O2 and a molecular weight of 301.47 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-propan-2-yloxypropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-propan-2-yloxypropyl)guanidine
PubChem CID111712426
Molecular FormulaC16H35N3O2
Molecular Weight301.47 g/mol
Exact Mass301.27
IUPAC Name1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-propan-2-yloxypropyl)guanidine
SMILESCCCC(CCO)C/N=C(\NCC)NCCCOC(C)C
InChIInChI=1S/C16H35N3O2/c1-5-8-15(9-11-20)13-19-16(17-6-2)18-10-7-12-21-14(3)4/h14-15,20H,5-13H2,1-4H3,(H2,17,18,19)
InChIKeyKICKSCNONDVVSH-UHFFFAOYSA-N
XLogP2.16
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 52.16
H-Bond Donors ≤ 53
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-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine
CID 111712396
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-methylsulfonylpropyl)guanidine
CID 111713151
N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111712788
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111712006
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111715051
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111712441
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111715050
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(4-methoxyphenyl)propyl]guanidine
CID 111713283
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-[2-(diethylamino)propyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111712873
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-methoxyethyl)guanidine
CID 111544953

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-propan-2-yloxypropyl)guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-propan-2-yloxypropyl)guanidine (CID 111712426) is 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-propan-2-yloxypropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-propan-2-yloxypropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-propan-2-yloxypropyl)guanidine is CCCC(CCO)C/N=C(\NCC)NCCCOC(C)C.
What is the InChIKey of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-propan-2-yloxypropyl)guanidine?
The InChIKey is KICKSCNONDVVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N3O2/c1-5-8-15(9-11-20)13-19-16(17-6-2)18-10-7-12-21-14(3)4/h14-15,20H,5-13H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-propan-2-yloxypropyl)guanidine?
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-propan-2-yloxypropyl)guanidine has a molecular weight of 301.47 g/mol, XLogP of 2.16, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-propan-2-yloxypropyl)guanidine is sourced from PubChem (CID 111712426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).