3-(3-ethoxypropyl)-1,2-dimethyl-1-pent-4-enylguanidine

C13H27N3O — CID 109497094

IUPAC3-(3-ethoxypropyl)-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N/C)NCCCOCC
InChIInChI=1S/C13H27N3O/c1-5-7-8-11-16(4)13(14-3)15-10-9-12-17-6-2/h5H,1,6-12H2,2-4H3,(H,14,15)
InChIKeyPKAKCCBSQXDSSS-UHFFFAOYSA-N
MW241.38 g/mol
LogP1.89
Rot. Bonds9

About 3-(3-ethoxypropyl)-1,2-dimethyl-1-pent-4-enylguanidine

3-(3-ethoxypropyl)-1,2-dimethyl-1-pent-4-enylguanidine (PubChem CID 109497094) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is 3-(3-ethoxypropyl)-1,2-dimethyl-1-pent-4-enylguanidine.

Molecular Properties

Compound Name3-(3-ethoxypropyl)-1,2-dimethyl-1-pent-4-enylguanidine
PubChem CID109497094
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name3-(3-ethoxypropyl)-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N/C)NCCCOCC
InChIInChI=1S/C13H27N3O/c1-5-7-8-11-16(4)13(14-3)15-10-9-12-17-6-2/h5H,1,6-12H2,2-4H3,(H,14,15)
InChIKeyPKAKCCBSQXDSSS-UHFFFAOYSA-N
XLogP1.89
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1-Hept-6-enyl-1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109482908
1-Hept-6-enyl-1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109482909
1,2-Dimethyl-1-pent-4-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109495874
1,2-Dimethyl-1-pent-4-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109495875
3-Ethyl-1-methyl-1-pent-4-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109496992
3-Ethyl-1-methyl-1-pent-4-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109496993
1-[(Z)-5-methoxypent-2-enyl]-2-methyl-3-pent-4-enylguanidine
CID 169614775
2-(2-Ethoxyethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide
CID 109483046
2-(2-Ethoxyethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109483047
1-Hept-6-enyl-1,2-dimethyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 109483174
1-Hept-6-enyl-1,2-dimethyl-3-(3-propan-2-yloxypropyl)guanidine
CID 109483175
1-Hept-6-enyl-3-(2-methoxyethyl)-1,2-dimethylguanidine;hydroiodide
CID 109483196

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxypropyl)-1,2-dimethyl-1-pent-4-enylguanidine?
The IUPAC name of 3-(3-ethoxypropyl)-1,2-dimethyl-1-pent-4-enylguanidine (CID 109497094) is 3-(3-ethoxypropyl)-1,2-dimethyl-1-pent-4-enylguanidine.
What is the SMILES notation for 3-(3-ethoxypropyl)-1,2-dimethyl-1-pent-4-enylguanidine?
The canonical SMILES for 3-(3-ethoxypropyl)-1,2-dimethyl-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N/C)NCCCOCC.
What is the InChIKey of 3-(3-ethoxypropyl)-1,2-dimethyl-1-pent-4-enylguanidine?
The InChIKey is PKAKCCBSQXDSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O/c1-5-7-8-11-16(4)13(14-3)15-10-9-12-17-6-2/h5H,1,6-12H2,2-4H3,(H,14,15).
What are the key properties of 3-(3-ethoxypropyl)-1,2-dimethyl-1-pent-4-enylguanidine?
3-(3-ethoxypropyl)-1,2-dimethyl-1-pent-4-enylguanidine has a molecular weight of 241.38 g/mol, XLogP of 1.89, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxypropyl)-1,2-dimethyl-1-pent-4-enylguanidine is sourced from PubChem (CID 109497094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).