(Z)-3-(2,2-diethoxyethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile

C15H25N3O3 — CID 108862497

IUPAC(Z)-3-(2,2-diethoxyethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESCCOC(CN/C=C(/C#N)C(=O)N1CCCCC1)OCC
InChIInChI=1S/C15H25N3O3/c1-3-20-14(21-4-2)12-17-11-13(10-16)15(19)18-8-6-5-7-9-18/h11,14,17H,3-9,12H2,1-2H3/b13-11-
InChIKeyAVLSJEBBECDULK-QBFSEMIESA-N
MW295.38 g/mol
LogP1.40
Rot. Bonds8

About (Z)-3-(2,2-diethoxyethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile

(Z)-3-(2,2-diethoxyethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile (PubChem CID 108862497) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is (Z)-3-(2,2-diethoxyethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2,2-diethoxyethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
PubChem CID108862497
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name(Z)-3-(2,2-diethoxyethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESCCOC(CN/C=C(/C#N)C(=O)N1CCCCC1)OCC
InChIInChI=1S/C15H25N3O3/c1-3-20-14(21-4-2)12-17-11-13(10-16)15(19)18-8-6-5-7-9-18/h11,14,17H,3-9,12H2,1-2H3/b13-11-
InChIKeyAVLSJEBBECDULK-QBFSEMIESA-N
XLogP1.40
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3-ethoxypropylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862187
(Z)-2-cyano-N-cyclohexyl-3-(2,2-diethoxyethylamino)-N-methylprop-2-enamide
CID 108830565
2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]acetic acid
CID 108862214
(Z)-3-(tert-butylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862197
(Z)-3-(5-hydroxypentylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862331
2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]propanoic acid
CID 108862216
(Z)-3-(2-hydroxypropylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831844
(E)-4-ethoxy-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile
CID 134606886
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(2,2-dimethoxyethylamino)prop-2-enenitrile
CID 108861631
(Z)-3-[(2-methylphenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862467
(Z)-3-(cyclopropylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862405
(Z)-3-(2-phenylethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862190

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2,2-diethoxyethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(2,2-diethoxyethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile (CID 108862497) is (Z)-3-(2,2-diethoxyethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2,2-diethoxyethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2,2-diethoxyethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile is CCOC(CN/C=C(/C#N)C(=O)N1CCCCC1)OCC.
What is the InChIKey of (Z)-3-(2,2-diethoxyethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is AVLSJEBBECDULK-QBFSEMIESA-N. The full InChI is InChI=1S/C15H25N3O3/c1-3-20-14(21-4-2)12-17-11-13(10-16)15(19)18-8-6-5-7-9-18/h11,14,17H,3-9,12H2,1-2H3/b13-11-.
What are the key properties of (Z)-3-(2,2-diethoxyethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
(Z)-3-(2,2-diethoxyethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 295.38 g/mol, XLogP of 1.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2,2-diethoxyethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108862497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).