(Z)-2-(4-methylpiperidine-1-carbonyl)-3-(3-morpholin-4-ylpropylamino)prop-2-enenitrile

C17H28N4O2 — CID 108831824

IUPAC(Z)-2-(4-methylpiperidine-1-carbonyl)-3-(3-morpholin-4-ylpropylamino)prop-2-enenitrile
SMILESCC1CCN(C(=O)/C(C#N)=C\NCCCN2CCOCC2)CC1
InChIInChI=1S/C17H28N4O2/c1-15-3-7-21(8-4-15)17(22)16(13-18)14-19-5-2-6-20-9-11-23-12-10-20/h14-15,19H,2-12H2,1H3/b16-14-
InChIKeyRGNCRHTWPQDBML-PEZBUJJGSA-N
MW320.44 g/mol
LogP0.96
Rot. Bonds6

About (Z)-2-(4-methylpiperidine-1-carbonyl)-3-(3-morpholin-4-ylpropylamino)prop-2-enenitrile

(Z)-2-(4-methylpiperidine-1-carbonyl)-3-(3-morpholin-4-ylpropylamino)prop-2-enenitrile (PubChem CID 108831824) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is (Z)-2-(4-methylpiperidine-1-carbonyl)-3-(3-morpholin-4-ylpropylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-methylpiperidine-1-carbonyl)-3-(3-morpholin-4-ylpropylamino)prop-2-enenitrile
PubChem CID108831824
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name(Z)-2-(4-methylpiperidine-1-carbonyl)-3-(3-morpholin-4-ylpropylamino)prop-2-enenitrile
SMILESCC1CCN(C(=O)/C(C#N)=C\NCCCN2CCOCC2)CC1
InChIInChI=1S/C17H28N4O2/c1-15-3-7-21(8-4-15)17(22)16(13-18)14-19-5-2-6-20-9-11-23-12-10-20/h14-15,19H,2-12H2,1H3/b16-14-
InChIKeyRGNCRHTWPQDBML-PEZBUJJGSA-N
XLogP0.96
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(Z)-2-(morpholine-4-carbonyl)-3-(2-morpholin-4-ylethylamino)prop-2-enenitrile
CID 108843675
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(3-morpholin-4-ylpropylamino)prop-2-enenitrile
CID 108861526
2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-2-oxoacetamide
CID 108504537
(Z)-2-(morpholine-4-carbonyl)-3-(2-piperazin-1-ylethylamino)prop-2-enenitrile
CID 108843678
(Z)-2-(4-methylpiperidine-1-carbonyl)-3-(4-phenylbutylamino)prop-2-enenitrile
CID 108832048
(Z)-3-(2-hydroxypropylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831844
3-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]propanoic acid
CID 108843555
(Z)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(pentylamino)prop-2-enamide
CID 108863041
(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108862927
4-[[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108831851
(Z)-2-cyano-3-(3-methoxypropylamino)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108862940
2-[[(Z)-2-cyano-3-(3-morpholin-4-ylpropylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846665

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-methylpiperidine-1-carbonyl)-3-(3-morpholin-4-ylpropylamino)prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-methylpiperidine-1-carbonyl)-3-(3-morpholin-4-ylpropylamino)prop-2-enenitrile (CID 108831824) is (Z)-2-(4-methylpiperidine-1-carbonyl)-3-(3-morpholin-4-ylpropylamino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-methylpiperidine-1-carbonyl)-3-(3-morpholin-4-ylpropylamino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-methylpiperidine-1-carbonyl)-3-(3-morpholin-4-ylpropylamino)prop-2-enenitrile is CC1CCN(C(=O)/C(C#N)=C\NCCCN2CCOCC2)CC1.
What is the InChIKey of (Z)-2-(4-methylpiperidine-1-carbonyl)-3-(3-morpholin-4-ylpropylamino)prop-2-enenitrile?
The InChIKey is RGNCRHTWPQDBML-PEZBUJJGSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-15-3-7-21(8-4-15)17(22)16(13-18)14-19-5-2-6-20-9-11-23-12-10-20/h14-15,19H,2-12H2,1H3/b16-14-.
What are the key properties of (Z)-2-(4-methylpiperidine-1-carbonyl)-3-(3-morpholin-4-ylpropylamino)prop-2-enenitrile?
(Z)-2-(4-methylpiperidine-1-carbonyl)-3-(3-morpholin-4-ylpropylamino)prop-2-enenitrile has a molecular weight of 320.44 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-methylpiperidine-1-carbonyl)-3-(3-morpholin-4-ylpropylamino)prop-2-enenitrile is sourced from PubChem (CID 108831824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).