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

C17H28N4O2 — CID 170592380

IUPACN-[C-butyl-N-[1-(2-cyanoacetyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-ethylformamide
SMILESCCCC/C(=N\C1(C)CCN(C(=O)CC#N)CC1)N(C=O)CC
InChIInChI=1S/C17H28N4O2/c1-4-6-7-15(20(5-2)14-22)19-17(3)9-12-21(13-10-17)16(23)8-11-18/h14H,4-10,12-13H2,1-3H3/b19-15+
InChIKeyAJWIULIPTAZLHE-XDJHFCHBSA-N
MW320.44 g/mol
LogP2.35
Rot. Bonds7

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

N-[C-butyl-N-[1-(2-cyanoacetyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-ethylformamide (PubChem CID 170592380) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is N-[C-butyl-N-[1-(2-cyanoacetyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-ethylformamide.

Molecular Properties

Compound NameN-[C-butyl-N-[1-(2-cyanoacetyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-ethylformamide
PubChem CID170592380
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC NameN-[C-butyl-N-[1-(2-cyanoacetyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-ethylformamide
SMILESCCCC/C(=N\C1(C)CCN(C(=O)CC#N)CC1)N(C=O)CC
InChIInChI=1S/C17H28N4O2/c1-4-6-7-15(20(5-2)14-22)19-17(3)9-12-21(13-10-17)16(23)8-11-18/h14H,4-10,12-13H2,1-3H3/b19-15+
InChIKeyAJWIULIPTAZLHE-XDJHFCHBSA-N
XLogP2.35
TPSA76.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.35
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

N-[C-butyl-N-[4-methyl-1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]carbonimidoyl]-N-propan-2-ylformamide
CID 170592248
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-[1-(2-cyanoacetyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-ethylformamide;ethane
CID 170592379
N-[C-butyl-N-(4-methyl-1-pentanoylpiperidin-4-yl)carbonimidoyl]-N-methylformamide
CID 170592345

Frequently Asked Questions

What is the IUPAC name of N-[C-butyl-N-[1-(2-cyanoacetyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-ethylformamide?
The IUPAC name of N-[C-butyl-N-[1-(2-cyanoacetyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-ethylformamide (CID 170592380) is N-[C-butyl-N-[1-(2-cyanoacetyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-ethylformamide.
What is the SMILES notation for N-[C-butyl-N-[1-(2-cyanoacetyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-ethylformamide?
The canonical SMILES for N-[C-butyl-N-[1-(2-cyanoacetyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-ethylformamide is 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?
The InChIKey is AJWIULIPTAZLHE-XDJHFCHBSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-4-6-7-15(20(5-2)14-22)19-17(3)9-12-21(13-10-17)16(23)8-11-18/h14H,4-10,12-13H2,1-3H3/b19-15+.
What are the key properties of N-[C-butyl-N-[1-(2-cyanoacetyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-ethylformamide?
N-[C-butyl-N-[1-(2-cyanoacetyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-ethylformamide has a molecular weight of 320.44 g/mol, XLogP of 2.35, 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 is sourced from PubChem (CID 170592380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).