3-(3-imidazol-1-ylpropyl)-1,2-dimethyl-1-pent-4-enylguanidine

C14H25N5 — CID 109497567

IUPAC3-(3-imidazol-1-ylpropyl)-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCCCn1ccnc1
InChIInChI=1S/C14H25N5/c1-4-5-6-10-18(3)14(15-2)17-8-7-11-19-12-9-16-13-19/h4,9,12-13H,1,5-8,10-11H2,2-3H3,(H,15,17)
InChIKeyRRWDKNSWRFMKIK-UHFFFAOYSA-N
MW263.39 g/mol
LogP1.75
Rot. Bonds8

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

3-(3-imidazol-1-ylpropyl)-1,2-dimethyl-1-pent-4-enylguanidine (PubChem CID 109497567) has the molecular formula C14H25N5 and a molecular weight of 263.39 g/mol. Its IUPAC name is 3-(3-imidazol-1-ylpropyl)-1,2-dimethyl-1-pent-4-enylguanidine.

Molecular Properties

Compound Name3-(3-imidazol-1-ylpropyl)-1,2-dimethyl-1-pent-4-enylguanidine
PubChem CID109497567
Molecular FormulaC14H25N5
Molecular Weight263.39 g/mol
Exact Mass263.21
IUPAC Name3-(3-imidazol-1-ylpropyl)-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCCCn1ccnc1
InChIInChI=1S/C14H25N5/c1-4-5-6-10-18(3)14(15-2)17-8-7-11-19-12-9-16-13-19/h4,9,12-13H,1,5-8,10-11H2,2-3H3,(H,15,17)
InChIKeyRRWDKNSWRFMKIK-UHFFFAOYSA-N
XLogP1.75
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.39
LogP ≤ 51.75
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

1,2-dimethyl-1-pent-4-enyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 109499112
1,2-dimethyl-1-pent-4-enyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 109499111
1,2-dimethyl-1-pent-4-enyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 109496114
3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-hept-6-enyl-1,2-dimethylguanidine
CID 109482977
3-[3-(benzimidazol-1-yl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497650
3-(4,4-dimethylpentyl)-1,2-dimethyl-1-pent-4-enylguanidine
CID 109499166
3-[2-[ethyl(methyl)amino]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498005
3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497508
3-butyl-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483890
3-(4-ethoxybutyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497993
1,2-dimethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1-pent-4-enylguanidine
CID 109499480
3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497277

Frequently Asked Questions

What is the IUPAC name of 3-(3-imidazol-1-ylpropyl)-1,2-dimethyl-1-pent-4-enylguanidine?
The IUPAC name of 3-(3-imidazol-1-ylpropyl)-1,2-dimethyl-1-pent-4-enylguanidine (CID 109497567) is 3-(3-imidazol-1-ylpropyl)-1,2-dimethyl-1-pent-4-enylguanidine.
What is the SMILES notation for 3-(3-imidazol-1-ylpropyl)-1,2-dimethyl-1-pent-4-enylguanidine?
The canonical SMILES for 3-(3-imidazol-1-ylpropyl)-1,2-dimethyl-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N\C)NCCCn1ccnc1.
What is the InChIKey of 3-(3-imidazol-1-ylpropyl)-1,2-dimethyl-1-pent-4-enylguanidine?
The InChIKey is RRWDKNSWRFMKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5/c1-4-5-6-10-18(3)14(15-2)17-8-7-11-19-12-9-16-13-19/h4,9,12-13H,1,5-8,10-11H2,2-3H3,(H,15,17).
What are the key properties of 3-(3-imidazol-1-ylpropyl)-1,2-dimethyl-1-pent-4-enylguanidine?
3-(3-imidazol-1-ylpropyl)-1,2-dimethyl-1-pent-4-enylguanidine has a molecular weight of 263.39 g/mol, XLogP of 1.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-imidazol-1-ylpropyl)-1,2-dimethyl-1-pent-4-enylguanidine is sourced from PubChem (CID 109497567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).