(Z)-N-(2-chloroethyl)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide

C13H20ClN3O2 — CID 108854672

IUPAC(Z)-N-(2-chloroethyl)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide
SMILESN#C/C(=C/N1CCCCC1CCO)C(=O)NCCCl
InChIInChI=1S/C13H20ClN3O2/c14-5-6-16-13(19)11(9-15)10-17-7-2-1-3-12(17)4-8-18/h10,12,18H,1-8H2,(H,16,19)/b11-10-
InChIKeyOJDDDBKWUKJEKZ-KHPPLWFESA-N
MW285.78 g/mol
LogP0.99
Rot. Bonds6

About (Z)-N-(2-chloroethyl)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide

(Z)-N-(2-chloroethyl)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide (PubChem CID 108854672) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.78 g/mol. Its IUPAC name is (Z)-N-(2-chloroethyl)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(2-chloroethyl)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide
PubChem CID108854672
Molecular FormulaC13H20ClN3O2
Molecular Weight285.78 g/mol
Exact Mass285.12
IUPAC Name(Z)-N-(2-chloroethyl)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide
SMILESN#C/C(=C/N1CCCCC1CCO)C(=O)NCCCl
InChIInChI=1S/C13H20ClN3O2/c14-5-6-16-13(19)11(9-15)10-17-7-2-1-3-12(17)4-8-18/h10,12,18H,1-8H2,(H,16,19)/b11-10-
InChIKeyOJDDDBKWUKJEKZ-KHPPLWFESA-N
XLogP0.99
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enoyl]amino]propanoic acid
CID 108817858
6-[[(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enoyl]amino]hexanoic acid
CID 108845357
(Z)-N-(2-chlorophenyl)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide
CID 108824569
(Z)-2-cyano-N-(furan-2-ylmethyl)-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide
CID 108863559
(Z)-N-benzhydryl-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide
CID 108840563
(Z)-3-[2-(2-hydroxyethyl)piperidin-1-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843865
(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824942
(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]-N-(2-methoxyphenyl)prop-2-enamide
CID 108821214
(Z)-2-cyano-3-(2-ethylpiperidin-1-yl)-N-(2-phenylethyl)prop-2-enamide
CID 108835203
(Z)-N-(2-chloroethyl)-2-cyano-3-(cycloheptylamino)prop-2-enamide
CID 108854608
ethyl 1-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 108854395
(Z)-N-(2-chloroethyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide
CID 108854478

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-chloroethyl)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide?
The IUPAC name of (Z)-N-(2-chloroethyl)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide (CID 108854672) is (Z)-N-(2-chloroethyl)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide.
What is the SMILES notation for (Z)-N-(2-chloroethyl)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide?
The canonical SMILES for (Z)-N-(2-chloroethyl)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide is N#C/C(=C/N1CCCCC1CCO)C(=O)NCCCl.
What is the InChIKey of (Z)-N-(2-chloroethyl)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide?
The InChIKey is OJDDDBKWUKJEKZ-KHPPLWFESA-N. The full InChI is InChI=1S/C13H20ClN3O2/c14-5-6-16-13(19)11(9-15)10-17-7-2-1-3-12(17)4-8-18/h10,12,18H,1-8H2,(H,16,19)/b11-10-.
What are the key properties of (Z)-N-(2-chloroethyl)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide?
(Z)-N-(2-chloroethyl)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide has a molecular weight of 285.78 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-chloroethyl)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide is sourced from PubChem (CID 108854672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).