3-[(1-ethylpyrrolidin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine

C17H34N4 — CID 109483205

IUPAC3-[(1-ethylpyrrolidin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine
SMILESC=CCCCCCN(C)/C(=N\C)NCC1CCCN1CC
InChIInChI=1S/C17H34N4/c1-5-7-8-9-10-13-20(4)17(18-3)19-15-16-12-11-14-21(16)6-2/h5,16H,1,6-15H2,2-4H3,(H,18,19)
InChIKeyHKIIXNDKCRNPQQ-UHFFFAOYSA-N
MW294.49 g/mol
LogP2.72
Rot. Bonds9

About 3-[(1-ethylpyrrolidin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine

3-[(1-ethylpyrrolidin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine (PubChem CID 109483205) has the molecular formula C17H34N4 and a molecular weight of 294.49 g/mol. Its IUPAC name is 3-[(1-ethylpyrrolidin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[(1-ethylpyrrolidin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine
PubChem CID109483205
Molecular FormulaC17H34N4
Molecular Weight294.49 g/mol
Exact Mass294.28
IUPAC Name3-[(1-ethylpyrrolidin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine
SMILESC=CCCCCCN(C)/C(=N\C)NCC1CCCN1CC
InChIInChI=1S/C17H34N4/c1-5-7-8-9-10-13-20(4)17(18-3)19-15-16-12-11-14-21(16)6-2/h5,16H,1,6-15H2,2-4H3,(H,18,19)
InChIKeyHKIIXNDKCRNPQQ-UHFFFAOYSA-N
XLogP2.72
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.49
LogP ≤ 52.72
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

2-Ethyl-1-hept-6-enyl-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 109482924
2-Ethyl-1-hept-6-enyl-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 109482925
1-Hept-6-enyl-1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 109484052
1-Hept-6-enyl-1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 109484053
3-[2-(4-Ethylpiperazin-1-yl)propyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109482906
3-[2-(4-Ethylpiperazin-1-yl)propyl]-1-hept-6-enyl-1,2-dimethylguanidine
CID 109482907
3-Ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109482944
3-Ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 109482945
3-Ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-hept-6-enyl-1-methylguanidine;hydroiodide
CID 109482982
3-Ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-hept-6-enyl-1-methylguanidine
CID 109482983
1-Hept-6-enyl-1,2-dimethyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 109483012
1-Hept-6-enyl-1,2-dimethyl-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 109483013

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylpyrrolidin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine?
The IUPAC name of 3-[(1-ethylpyrrolidin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine (CID 109483205) is 3-[(1-ethylpyrrolidin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine.
What is the SMILES notation for 3-[(1-ethylpyrrolidin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine?
The canonical SMILES for 3-[(1-ethylpyrrolidin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine is C=CCCCCCN(C)/C(=N\C)NCC1CCCN1CC.
What is the InChIKey of 3-[(1-ethylpyrrolidin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine?
The InChIKey is HKIIXNDKCRNPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4/c1-5-7-8-9-10-13-20(4)17(18-3)19-15-16-12-11-14-21(16)6-2/h5,16H,1,6-15H2,2-4H3,(H,18,19).
What are the key properties of 3-[(1-ethylpyrrolidin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine?
3-[(1-ethylpyrrolidin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine has a molecular weight of 294.49 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylpyrrolidin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine is sourced from PubChem (CID 109483205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).