N-[C-butyl-N-[1-(2-cyanoacetyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-ethylformamide;ethane

C19H34N4O2 — CID 170592379

IUPACN-[C-butyl-N-[1-(2-cyanoacetyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-ethylformamide;ethane
SMILESCC.CCCC/C(=N\C1(C)CCN(C(=O)CC#N)CC1)N(C=O)CC
InChIInChI=1S/C17H28N4O2.C2H6/c1-4-6-7-15(20(5-2)14-22)19-17(3)9-12-21(13-10-17)16(23)8-11-18;1-2/h14H,4-10,12-13H2,1-3H3;1-2H3/b19-15+;
InChIKeyLXDDUEMCFSDTPJ-QTCZRQAZSA-N
MW350.51 g/mol
LogP3.37
Rot. Bonds7

About N-[C-butyl-N-[1-(2-cyanoacetyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-ethylformamide;ethane

N-[C-butyl-N-[1-(2-cyanoacetyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-ethylformamide;ethane (PubChem CID 170592379) has the molecular formula C19H34N4O2 and a molecular weight of 350.51 g/mol. Its IUPAC name is N-[C-butyl-N-[1-(2-cyanoacetyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-ethylformamide;ethane.

Molecular Properties

Compound NameN-[C-butyl-N-[1-(2-cyanoacetyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-ethylformamide;ethane
PubChem CID170592379
Molecular FormulaC19H34N4O2
Molecular Weight350.51 g/mol
Exact Mass350.27
IUPAC NameN-[C-butyl-N-[1-(2-cyanoacetyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-ethylformamide;ethane
SMILESCC.CCCC/C(=N\C1(C)CCN(C(=O)CC#N)CC1)N(C=O)CC
InChIInChI=1S/C17H28N4O2.C2H6/c1-4-6-7-15(20(5-2)14-22)19-17(3)9-12-21(13-10-17)16(23)8-11-18;1-2/h14H,4-10,12-13H2,1-3H3;1-2H3/b19-15+;
InChIKeyLXDDUEMCFSDTPJ-QTCZRQAZSA-N
XLogP3.37
TPSA76.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Butyl-4-oxo-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)-3-oxopropanenitrile
CID 170592019
N-[C-butyl-N-[1-(cyclobutanecarbonyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-ethylformamide
CID 170592352
N-[C-butyl-N-(4-methyl-1-pentanoylpiperidin-4-yl)carbonimidoyl]-N-methylformamide
CID 170592345
N-[C-butyl-N-[1-(2-cyanoacetyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-ethylformamide
CID 170592380

Frequently Asked Questions

What is the IUPAC name of N-[C-butyl-N-[1-(2-cyanoacetyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-ethylformamide;ethane?
The IUPAC name of N-[C-butyl-N-[1-(2-cyanoacetyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-ethylformamide;ethane (CID 170592379) is N-[C-butyl-N-[1-(2-cyanoacetyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-ethylformamide;ethane.
What is the SMILES notation for N-[C-butyl-N-[1-(2-cyanoacetyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-ethylformamide;ethane?
The canonical SMILES for N-[C-butyl-N-[1-(2-cyanoacetyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-ethylformamide;ethane is CC.CCCC/C(=N\C1(C)CCN(C(=O)CC#N)CC1)N(C=O)CC.
What is the InChIKey of N-[C-butyl-N-[1-(2-cyanoacetyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-ethylformamide;ethane?
The InChIKey is LXDDUEMCFSDTPJ-QTCZRQAZSA-N. The full InChI is InChI=1S/C17H28N4O2.C2H6/c1-4-6-7-15(20(5-2)14-22)19-17(3)9-12-21(13-10-17)16(23)8-11-18;1-2/h14H,4-10,12-13H2,1-3H3;1-2H3/b19-15+;.
What are the key properties of N-[C-butyl-N-[1-(2-cyanoacetyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-ethylformamide;ethane?
N-[C-butyl-N-[1-(2-cyanoacetyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-ethylformamide;ethane has a molecular weight of 350.51 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[C-butyl-N-[1-(2-cyanoacetyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-ethylformamide;ethane is sourced from PubChem (CID 170592379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).