1-ethyl-3-(3-methylbutyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine

C17H36N4 — CID 110977655

IUPAC1-ethyl-3-(3-methylbutyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCCN(C(C)C)C1)NCCC(C)C
InChIInChI=1S/C17H36N4/c1-6-18-17(19-10-9-14(2)3)20-12-16-8-7-11-21(13-16)15(4)5/h14-16H,6-13H2,1-5H3,(H2,18,19,20)
InChIKeyXNSOMUZMUSSQNQ-UHFFFAOYSA-N
MW296.50 g/mol
LogP2.71
Rot. Bonds7

About 1-ethyl-3-(3-methylbutyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine

1-ethyl-3-(3-methylbutyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine (PubChem CID 110977655) has the molecular formula C17H36N4 and a molecular weight of 296.50 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylbutyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-methylbutyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
PubChem CID110977655
Molecular FormulaC17H36N4
Molecular Weight296.50 g/mol
Exact Mass296.29
IUPAC Name1-ethyl-3-(3-methylbutyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCCN(C(C)C)C1)NCCC(C)C
InChIInChI=1S/C17H36N4/c1-6-18-17(19-10-9-14(2)3)20-12-16-8-7-11-21(13-16)15(4)5/h14-16H,6-13H2,1-5H3,(H2,18,19,20)
InChIKeyXNSOMUZMUSSQNQ-UHFFFAOYSA-N
XLogP2.71
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.50
LogP ≤ 52.71
H-Bond Donors ≤ 52
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-ethyl-3-(2-methylsulfanylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111345300
N-[2-[[N-ethyl-N'-[(1-propan-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927522
1-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111849352
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111397779
1-butan-2-yl-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 110943909
1-ethyl-3-(3-phenoxypropyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111418316
1-amino-3-ethyl-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]guanidine
CID 104884569
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111380407
1-ethyl-3-(1-phenylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 110948427
1-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915085
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111399642
1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-propylguanidine;hydroiodide
CID 111763460

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylbutyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-methylbutyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine (CID 110977655) is 1-ethyl-3-(3-methylbutyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-methylbutyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-methylbutyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine is CCN/C(=N\CC1CCCN(C(C)C)C1)NCCC(C)C.
What is the InChIKey of 1-ethyl-3-(3-methylbutyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The InChIKey is XNSOMUZMUSSQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4/c1-6-18-17(19-10-9-14(2)3)20-12-16-8-7-11-21(13-16)15(4)5/h14-16H,6-13H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-(3-methylbutyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
1-ethyl-3-(3-methylbutyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine has a molecular weight of 296.50 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylbutyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine is sourced from PubChem (CID 110977655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).