3-cyano-N-[1-[ethoxy(methyl)phosphoryl]piperidin-4-yl]benzamide;ethane

C18H28N3O3P — CID 144513048

IUPAC3-cyano-N-[1-[ethoxy(methyl)phosphoryl]piperidin-4-yl]benzamide;ethane
SMILESCC.CCOP(C)(=O)N1CCC(NC(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C16H22N3O3P.C2H6/c1-3-22-23(2,21)19-9-7-15(8-10-19)18-16(20)14-6-4-5-13(11-14)12-17;1-2/h4-6,11,15H,3,7-10H2,1-2H3,(H,18,20);1-2H3
InChIKeyHITMOJGMISJVTE-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.64
Rot. Bonds5

About 3-cyano-N-[1-[ethoxy(methyl)phosphoryl]piperidin-4-yl]benzamide;ethane

3-cyano-N-[1-[ethoxy(methyl)phosphoryl]piperidin-4-yl]benzamide;ethane (PubChem CID 144513048) has the molecular formula C18H28N3O3P and a molecular weight of 365.41 g/mol. Its IUPAC name is 3-cyano-N-[1-[ethoxy(methyl)phosphoryl]piperidin-4-yl]benzamide;ethane.

Molecular Properties

Compound Name3-cyano-N-[1-[ethoxy(methyl)phosphoryl]piperidin-4-yl]benzamide;ethane
PubChem CID144513048
Molecular FormulaC18H28N3O3P
Molecular Weight365.41 g/mol
Exact Mass365.19
IUPAC Name3-cyano-N-[1-[ethoxy(methyl)phosphoryl]piperidin-4-yl]benzamide;ethane
SMILESCC.CCOP(C)(=O)N1CCC(NC(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C16H22N3O3P.C2H6/c1-3-22-23(2,21)19-9-7-15(8-10-19)18-16(20)14-6-4-5-13(11-14)12-17;1-2/h4-6,11,15H,3,7-10H2,1-2H3,(H,18,20);1-2H3
InChIKeyHITMOJGMISJVTE-UHFFFAOYSA-N
XLogP3.64
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-acetylpiperidin-4-yl)-3-cyanobenzamide
CID 46612755
methyl 4-[(3-cyanobenzoyl)amino]piperidine-1-carboxylate
CID 86841427
N-[1-[chloro-[4-[(3-cyanobenzoyl)amino]piperidin-1-yl]oxyphosphoryl]oxypiperidin-4-yl]-3-cyanobenzamide
CID 175065160
N-(1-acetylpyrrolidin-3-yl)-3-cyanobenzamide
CID 110871344
3-cyano-N-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]benzamide
CID 95051706
3-cyano-N-[1-(furan-3-carbonyl)piperidin-4-yl]benzamide
CID 38209527
ethyl 4-[(4-cyanobenzoyl)amino]piperidine-1-carboxylate
CID 17473701
N-[1-(3-cyanobenzoyl)piperidin-4-yl]pyridine-4-carboxamide
CID 110820488
3-cyano-N-[1-(oxolane-2-carbonyl)piperidin-4-yl]benzamide
CID 110819738
3-cyano-N-[1-(thiophene-2-carbonyl)piperidin-4-yl]benzamide
CID 110820149
1-[1-(3-cyanobenzoyl)piperidin-4-yl]-3-propylurea
CID 110820501
3-cyano-N-(3,3-dimethylcyclopentyl)benzamide
CID 115880768

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[1-[ethoxy(methyl)phosphoryl]piperidin-4-yl]benzamide;ethane?
The IUPAC name of 3-cyano-N-[1-[ethoxy(methyl)phosphoryl]piperidin-4-yl]benzamide;ethane (CID 144513048) is 3-cyano-N-[1-[ethoxy(methyl)phosphoryl]piperidin-4-yl]benzamide;ethane.
What is the SMILES notation for 3-cyano-N-[1-[ethoxy(methyl)phosphoryl]piperidin-4-yl]benzamide;ethane?
The canonical SMILES for 3-cyano-N-[1-[ethoxy(methyl)phosphoryl]piperidin-4-yl]benzamide;ethane is CC.CCOP(C)(=O)N1CCC(NC(=O)c2cccc(C#N)c2)CC1.
What is the InChIKey of 3-cyano-N-[1-[ethoxy(methyl)phosphoryl]piperidin-4-yl]benzamide;ethane?
The InChIKey is HITMOJGMISJVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N3O3P.C2H6/c1-3-22-23(2,21)19-9-7-15(8-10-19)18-16(20)14-6-4-5-13(11-14)12-17;1-2/h4-6,11,15H,3,7-10H2,1-2H3,(H,18,20);1-2H3.
What are the key properties of 3-cyano-N-[1-[ethoxy(methyl)phosphoryl]piperidin-4-yl]benzamide;ethane?
3-cyano-N-[1-[ethoxy(methyl)phosphoryl]piperidin-4-yl]benzamide;ethane has a molecular weight of 365.41 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[1-[ethoxy(methyl)phosphoryl]piperidin-4-yl]benzamide;ethane is sourced from PubChem (CID 144513048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).