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

C16H34N4 — CID 111160485

IUPAC1-butyl-1,2-dimethyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine
SMILESCCCCN(C)/C(=N\C)NCC1CCN(CCC)CC1
InChIInChI=1S/C16H34N4/c1-5-7-11-19(4)16(17-3)18-14-15-8-12-20(10-6-2)13-9-15/h15H,5-14H2,1-4H3,(H,17,18)
InChIKeyZTKSMHSXZMVGCA-UHFFFAOYSA-N
MW282.48 g/mol
LogP2.42
Rot. Bonds7

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

1-butyl-1,2-dimethyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine (PubChem CID 111160485) has the molecular formula C16H34N4 and a molecular weight of 282.48 g/mol. Its IUPAC name is 1-butyl-1,2-dimethyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-butyl-1,2-dimethyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine
PubChem CID111160485
Molecular FormulaC16H34N4
Molecular Weight282.48 g/mol
Exact Mass282.28
IUPAC Name1-butyl-1,2-dimethyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine
SMILESCCCCN(C)/C(=N\C)NCC1CCN(CCC)CC1
InChIInChI=1S/C16H34N4/c1-5-7-11-19(4)16(17-3)18-14-15-8-12-20(10-6-2)13-9-15/h15H,5-14H2,1-4H3,(H,17,18)
InChIKeyZTKSMHSXZMVGCA-UHFFFAOYSA-N
XLogP2.42
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.48
LogP ≤ 52.42
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

1-butyl-3-ethyl-1-methyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111158271
1-butyl-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111159195
1-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111160476
1-butyl-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111158202
1-butyl-3-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1,2-dimethylguanidine
CID 95905478
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 109381696
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111274930
1-butyl-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111160275
2-methyl-1-propan-2-yl-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111127385
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-butyl-1,2-dimethylguanidine
CID 111159261
3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386453
(2R)-2-amino-N-[(1-propylpiperidin-4-yl)methyl]propanamide
CID 119861450

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1,2-dimethyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-butyl-1,2-dimethyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine (CID 111160485) is 1-butyl-1,2-dimethyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-butyl-1,2-dimethyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-butyl-1,2-dimethyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine is CCCCN(C)/C(=N\C)NCC1CCN(CCC)CC1.
What is the InChIKey of 1-butyl-1,2-dimethyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine?
The InChIKey is ZTKSMHSXZMVGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4/c1-5-7-11-19(4)16(17-3)18-14-15-8-12-20(10-6-2)13-9-15/h15H,5-14H2,1-4H3,(H,17,18).
What are the key properties of 1-butyl-1,2-dimethyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine?
1-butyl-1,2-dimethyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine has a molecular weight of 282.48 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1,2-dimethyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 111160485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).