2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine

C18H37N5 — CID 109483331

IUPAC2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine
SMILESC=CCCCCCN(C)/C(=N/CC1CN(C)CCN1C)NCC
InChIInChI=1S/C18H37N5/c1-6-8-9-10-11-12-23(5)18(19-7-2)20-15-17-16-21(3)13-14-22(17)4/h6,17H,1,7-16H2,2-5H3,(H,19,20)
InChIKeyJVZQMGQFMLNMBO-UHFFFAOYSA-N
MW323.53 g/mol
LogP1.88
Rot. Bonds9

About 2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine

2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine (PubChem CID 109483331) has the molecular formula C18H37N5 and a molecular weight of 323.53 g/mol. Its IUPAC name is 2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine.

Molecular Properties

Compound Name2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine
PubChem CID109483331
Molecular FormulaC18H37N5
Molecular Weight323.53 g/mol
Exact Mass323.30
IUPAC Name2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine
SMILESC=CCCCCCN(C)/C(=N/CC1CN(C)CCN1C)NCC
InChIInChI=1S/C18H37N5/c1-6-8-9-10-11-12-23(5)18(19-7-2)20-15-17-16-21(3)13-14-22(17)4/h6,17H,1,7-16H2,2-5H3,(H,19,20)
InChIKeyJVZQMGQFMLNMBO-UHFFFAOYSA-N
XLogP1.88
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.53
LogP ≤ 51.88
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-[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
3-[2-(4-Ethylpiperazin-1-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine
CID 109483147
3-Ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-hept-6-enyl-1-methylguanidine;hydroiodide
CID 109483148
3-Ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-hept-6-enyl-1-methylguanidine
CID 109483149

Frequently Asked Questions

What is the IUPAC name of 2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine?
The IUPAC name of 2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine (CID 109483331) is 2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine.
What is the SMILES notation for 2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine?
The canonical SMILES for 2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine is C=CCCCCCN(C)/C(=N/CC1CN(C)CCN1C)NCC.
What is the InChIKey of 2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine?
The InChIKey is JVZQMGQFMLNMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5/c1-6-8-9-10-11-12-23(5)18(19-7-2)20-15-17-16-21(3)13-14-22(17)4/h6,17H,1,7-16H2,2-5H3,(H,19,20).
What are the key properties of 2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine?
2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine has a molecular weight of 323.53 g/mol, XLogP of 1.88, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine is sourced from PubChem (CID 109483331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).