3-ethyl-1-hept-6-enyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine

C18H37N3O2 — CID 109482937

IUPAC3-ethyl-1-hept-6-enyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine
SMILESC=CCCCCCN(C)/C(=N\CC(O)COCC(C)C)NCC
InChIInChI=1S/C18H37N3O2/c1-6-8-9-10-11-12-21(5)18(19-7-2)20-13-17(22)15-23-14-16(3)4/h6,16-17,22H,1,7-15H2,2-5H3,(H,19,20)
InChIKeyKMKOBHJFIPDZDG-UHFFFAOYSA-N
MW327.51 g/mol
LogP2.66
Rot. Bonds13

About 3-ethyl-1-hept-6-enyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine

3-ethyl-1-hept-6-enyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine (PubChem CID 109482937) has the molecular formula C18H37N3O2 and a molecular weight of 327.51 g/mol. Its IUPAC name is 3-ethyl-1-hept-6-enyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine.

Molecular Properties

Compound Name3-ethyl-1-hept-6-enyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine
PubChem CID109482937
Molecular FormulaC18H37N3O2
Molecular Weight327.51 g/mol
Exact Mass327.29
IUPAC Name3-ethyl-1-hept-6-enyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine
SMILESC=CCCCCCN(C)/C(=N\CC(O)COCC(C)C)NCC
InChIInChI=1S/C18H37N3O2/c1-6-8-9-10-11-12-21(5)18(19-7-2)20-13-17(22)15-23-14-16(3)4/h6,16-17,22H,1,7-15H2,2-5H3,(H,19,20)
InChIKeyKMKOBHJFIPDZDG-UHFFFAOYSA-N
XLogP2.66
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 52.66
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-Ethyl-1-hept-6-enyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine;hydroiodide
CID 109482936
1-Hept-6-enyl-1,2-dimethyl-3-(3-propan-2-yloxypropyl)guanidine
CID 109483175
3-Ethyl-1-hept-6-enyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine
CID 109483631
1-Hept-6-enyl-3-[3-(2-methoxyethoxy)propyl]-1,2-dimethylguanidine;hydroiodide
CID 109483724
1-Hept-6-enyl-3-[3-(2-methoxyethoxy)propyl]-1,2-dimethylguanidine
CID 109483725
3-Ethyl-1-hept-6-enyl-2-[3-(2-methoxyethoxy)propyl]-1-methylguanidine;hydroiodide
CID 109483726
3-Ethyl-1-hept-6-enyl-2-[3-(2-methoxyethoxy)propyl]-1-methylguanidine
CID 109483727
2-[3-(Cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide
CID 109484276
2-[3-(Cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109484277
3-Ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109495940
3-Ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methyl-1-pent-4-enylguanidine
CID 109495941
2-[3-(Cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498945

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-hept-6-enyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine?
The IUPAC name of 3-ethyl-1-hept-6-enyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine (CID 109482937) is 3-ethyl-1-hept-6-enyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine.
What is the SMILES notation for 3-ethyl-1-hept-6-enyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine?
The canonical SMILES for 3-ethyl-1-hept-6-enyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine is C=CCCCCCN(C)/C(=N\CC(O)COCC(C)C)NCC.
What is the InChIKey of 3-ethyl-1-hept-6-enyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine?
The InChIKey is KMKOBHJFIPDZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N3O2/c1-6-8-9-10-11-12-21(5)18(19-7-2)20-13-17(22)15-23-14-16(3)4/h6,16-17,22H,1,7-15H2,2-5H3,(H,19,20).
What are the key properties of 3-ethyl-1-hept-6-enyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine?
3-ethyl-1-hept-6-enyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine has a molecular weight of 327.51 g/mol, XLogP of 2.66, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-hept-6-enyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine is sourced from PubChem (CID 109482937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).