2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine

C17H30N4O — CID 109498804

IUPAC2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N/CCCc1c(C)noc1C)NCC
InChIInChI=1S/C17H30N4O/c1-6-8-9-13-21(5)17(18-7-2)19-12-10-11-16-14(3)20-22-15(16)4/h6H,1,7-13H2,2-5H3,(H,18,19)
InChIKeyGNIGGYATXSDKSL-UHFFFAOYSA-N
MW306.45 g/mol
LogP3.09
Rot. Bonds9

About 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine

2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine (PubChem CID 109498804) has the molecular formula C17H30N4O and a molecular weight of 306.45 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine.

Molecular Properties

Compound Name2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine
PubChem CID109498804
Molecular FormulaC17H30N4O
Molecular Weight306.45 g/mol
Exact Mass306.24
IUPAC Name2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N/CCCc1c(C)noc1C)NCC
InChIInChI=1S/C17H30N4O/c1-6-8-9-13-21(5)17(18-7-2)19-12-10-11-16-14(3)20-22-15(16)4/h6H,1,7-13H2,2-5H3,(H,18,19)
InChIKeyGNIGGYATXSDKSL-UHFFFAOYSA-N
XLogP3.09
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
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-methyl-1-pent-4-enyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 109498152
3-ethyl-2-(3-methoxypropyl)-1-methyl-1-pent-4-enylguanidine
CID 109498492
3-ethyl-1-methyl-1-pent-4-enyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 109498151
3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 109483863
3-ethyl-2-[3-(4-hydroxyphenyl)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497347
3-ethyl-1-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109496809
2-(3-ethoxypropyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109484295
3-ethyl-2-[3-(4-methoxyphenyl)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109499499
3-ethyl-1-hept-6-enyl-1-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 109483045
3-ethyl-2-[2-(4-fluorophenyl)ethyl]-1-methyl-1-pent-4-enylguanidine
CID 109497096
3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-pent-4-enylguanidine
CID 109496490
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine
CID 109498756

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine?
The IUPAC name of 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine (CID 109498804) is 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine.
What is the SMILES notation for 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine?
The canonical SMILES for 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N/CCCc1c(C)noc1C)NCC.
What is the InChIKey of 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine?
The InChIKey is GNIGGYATXSDKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O/c1-6-8-9-13-21(5)17(18-7-2)19-12-10-11-16-14(3)20-22-15(16)4/h6H,1,7-13H2,2-5H3,(H,18,19).
What are the key properties of 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine?
2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine has a molecular weight of 306.45 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine is sourced from PubChem (CID 109498804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).