1-butyl-3-ethyl-1-methyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine

C17H36N4 — CID 111158271

IUPAC1-butyl-3-ethyl-1-methyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine
SMILESCCCCN(C)/C(=N/CC1CCN(CCC)CC1)NCC
InChIInChI=1S/C17H36N4/c1-5-8-12-20(4)17(18-7-3)19-15-16-9-13-21(11-6-2)14-10-16/h16H,5-15H2,1-4H3,(H,18,19)
InChIKeyQIIQIZJQMASJAH-UHFFFAOYSA-N
MW296.50 g/mol
LogP2.81
Rot. Bonds8

About 1-butyl-3-ethyl-1-methyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine

1-butyl-3-ethyl-1-methyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine (PubChem CID 111158271) has the molecular formula C17H36N4 and a molecular weight of 296.50 g/mol. Its IUPAC name is 1-butyl-3-ethyl-1-methyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-butyl-3-ethyl-1-methyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine
PubChem CID111158271
Molecular FormulaC17H36N4
Molecular Weight296.50 g/mol
Exact Mass296.29
IUPAC Name1-butyl-3-ethyl-1-methyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine
SMILESCCCCN(C)/C(=N/CC1CCN(CCC)CC1)NCC
InChIInChI=1S/C17H36N4/c1-5-8-12-20(4)17(18-7-3)19-15-16-9-13-21(11-6-2)14-10-16/h16H,5-15H2,1-4H3,(H,18,19)
InChIKeyQIIQIZJQMASJAH-UHFFFAOYSA-N
XLogP2.81
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.50
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-methyl-1-pent-4-enyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 109497966
1-butyl-3-ethyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111160430
3-ethyl-1-hept-6-enyl-1-methyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 109483847
1-butyl-1,2-dimethyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111160485
1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111159466
1,3-diethyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 110917818
1-butyl-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111160155
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111273287
1-ethyl-3-hexyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111160757
1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111159773
4-acetyl-N-ethyl-N'-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide
CID 110964091
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide
CID 111160379

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-1-methyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-butyl-3-ethyl-1-methyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine (CID 111158271) is 1-butyl-3-ethyl-1-methyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-butyl-3-ethyl-1-methyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-butyl-3-ethyl-1-methyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine is CCCCN(C)/C(=N/CC1CCN(CCC)CC1)NCC.
What is the InChIKey of 1-butyl-3-ethyl-1-methyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine?
The InChIKey is QIIQIZJQMASJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4/c1-5-8-12-20(4)17(18-7-3)19-15-16-9-13-21(11-6-2)14-10-16/h16H,5-15H2,1-4H3,(H,18,19).
What are the key properties of 1-butyl-3-ethyl-1-methyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine?
1-butyl-3-ethyl-1-methyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine has a molecular weight of 296.50 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-1-methyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 111158271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).