1,3-diethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine

C13H29N3O — CID 111498077

IUPAC1,3-diethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
SMILESCCNC(=NCC(CCO)CC(C)C)NCC
InChIInChI=1S/C13H29N3O/c1-5-14-13(15-6-2)16-10-12(7-8-17)9-11(3)4/h11-12,17H,5-10H2,1-4H3,(H2,14,15,16)
InChIKeyBBLJPEDJEAWQGE-UHFFFAOYSA-N
MW243.39 g/mol
LogP1.61
Rot. Bonds8

About 1,3-diethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine

1,3-diethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine (PubChem CID 111498077) has the molecular formula C13H29N3O and a molecular weight of 243.39 g/mol. Its IUPAC name is 1,3-diethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine.

Molecular Properties

Compound Name1,3-diethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
PubChem CID111498077
Molecular FormulaC13H29N3O
Molecular Weight243.39 g/mol
Exact Mass243.23
IUPAC Name1,3-diethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
SMILESCCNC(=NCC(CCO)CC(C)C)NCC
InChIInChI=1S/C13H29N3O/c1-5-14-13(15-6-2)16-10-12(7-8-17)9-11(3)4/h11-12,17H,5-10H2,1-4H3,(H2,14,15,16)
InChIKeyBBLJPEDJEAWQGE-UHFFFAOYSA-N
XLogP1.61
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 51.61
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-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-methylbutyl)guanidine;hydroiodide
CID 111548324
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-prop-2-ynylguanidine
CID 111715430
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-methoxyethyl)guanidine
CID 111544953
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-(2-methylpropyl)guanidine
CID 111714547
N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111715245
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111714935
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111715203
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111715051
N-butan-2-yl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111714842
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(4-methylcyclohexyl)guanidine
CID 111789890
1-cyclohexyl-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111546712
methyl 5-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111715794

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
The IUPAC name of 1,3-diethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine (CID 111498077) is 1,3-diethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine.
What is the SMILES notation for 1,3-diethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
The canonical SMILES for 1,3-diethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine is CCNC(=NCC(CCO)CC(C)C)NCC.
What is the InChIKey of 1,3-diethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
The InChIKey is BBLJPEDJEAWQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O/c1-5-14-13(15-6-2)16-10-12(7-8-17)9-11(3)4/h11-12,17H,5-10H2,1-4H3,(H2,14,15,16).
What are the key properties of 1,3-diethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
1,3-diethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine has a molecular weight of 243.39 g/mol, XLogP of 1.61, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine is sourced from PubChem (CID 111498077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).