3-ethyl-1-hept-6-enyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine

C21H43N5 — CID 109483751

IUPAC3-ethyl-1-hept-6-enyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESC=CCCCCCN(C)/C(=N/CC(C(C)C)N1CCN(C)CC1)NCC
InChIInChI=1S/C21H43N5/c1-7-9-10-11-12-13-25(6)21(22-8-2)23-18-20(19(3)4)26-16-14-24(5)15-17-26/h7,19-20H,1,8-18H2,2-6H3,(H,22,23)
InChIKeyFQQYIJKACYINRG-UHFFFAOYSA-N
MW365.61 g/mol
LogP2.90
Rot. Bonds11

About 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine

3-ethyl-1-hept-6-enyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine (PubChem CID 109483751) has the molecular formula C21H43N5 and a molecular weight of 365.61 g/mol. Its IUPAC name is 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-hept-6-enyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
PubChem CID109483751
Molecular FormulaC21H43N5
Molecular Weight365.61 g/mol
Exact Mass365.35
IUPAC Name3-ethyl-1-hept-6-enyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESC=CCCCCCN(C)/C(=N/CC(C(C)C)N1CCN(C)CC1)NCC
InChIInChI=1S/C21H43N5/c1-7-9-10-11-12-13-25(6)21(22-8-2)23-18-20(19(3)4)26-16-14-24(5)15-17-26/h7,19-20H,1,8-18H2,2-6H3,(H,22,23)
InChIKeyFQQYIJKACYINRG-UHFFFAOYSA-N
XLogP2.90
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.61
LogP ≤ 52.90
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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Launch Full Analysis

Related Compounds

1-Hept-6-enyl-1,2-dimethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 109483380
1-Hept-6-enyl-1,2-dimethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 109483381
3-Ethyl-1-methyl-1-pent-4-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 109498320
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
2-[2-(Tert-butylamino)ethyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide
CID 109483062
2-[2-(Tert-butylamino)ethyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109483063
1-Hept-6-enyl-1,2-dimethyl-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 109483116
1-Hept-6-enyl-1,2-dimethyl-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]guanidine
CID 109483117
3-[2-(4-Ethylpiperazin-1-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483146

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
The IUPAC name of 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine (CID 109483751) is 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine.
What is the SMILES notation for 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
The canonical SMILES for 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine is C=CCCCCCN(C)/C(=N/CC(C(C)C)N1CCN(C)CC1)NCC.
What is the InChIKey of 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
The InChIKey is FQQYIJKACYINRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N5/c1-7-9-10-11-12-13-25(6)21(22-8-2)23-18-20(19(3)4)26-16-14-24(5)15-17-26/h7,19-20H,1,8-18H2,2-6H3,(H,22,23).
What are the key properties of 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
3-ethyl-1-hept-6-enyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine has a molecular weight of 365.61 g/mol, XLogP of 2.90, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine is sourced from PubChem (CID 109483751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).