(Z)-3-(1-hydroxybutan-2-ylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile

C14H23N3O2 — CID 108831889

IUPAC(Z)-3-(1-hydroxybutan-2-ylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
SMILESCCC(CO)N/C=C(/C#N)C(=O)N1CCC(C)CC1
InChIInChI=1S/C14H23N3O2/c1-3-13(10-18)16-9-12(8-15)14(19)17-6-4-11(2)5-7-17/h9,11,13,16,18H,3-7,10H2,1-2H3/b12-9-
InChIKeyZDNNEBBJSZYHRT-XFXZXTDPSA-N
MW265.36 g/mol
LogP1.01
Rot. Bonds5

About (Z)-3-(1-hydroxybutan-2-ylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile

(Z)-3-(1-hydroxybutan-2-ylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile (PubChem CID 108831889) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is (Z)-3-(1-hydroxybutan-2-ylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(1-hydroxybutan-2-ylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
PubChem CID108831889
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name(Z)-3-(1-hydroxybutan-2-ylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
SMILESCCC(CO)N/C=C(/C#N)C(=O)N1CCC(C)CC1
InChIInChI=1S/C14H23N3O2/c1-3-13(10-18)16-9-12(8-15)14(19)17-6-4-11(2)5-7-17/h9,11,13,16,18H,3-7,10H2,1-2H3/b12-9-
InChIKeyZDNNEBBJSZYHRT-XFXZXTDPSA-N
XLogP1.01
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(1-hydroxybutan-2-ylamino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843746
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(1-hydroxybutan-2-ylamino)prop-2-enenitrile
CID 108864014
(Z)-3-(2-hydroxypropylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831844
N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 108831972
(Z)-3-[[4-(hydroxymethyl)phenyl]methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108832018
(Z)-3-(butan-2-ylamino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108861815
(Z)-3-cyclopropyl-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 118234163
(E)-3-cyclopropyl-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 146681972
(Z)-2-(4-methylpiperidine-1-carbonyl)-3-(4-propan-2-ylanilino)prop-2-enenitrile
CID 108831703
N-[4-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 108831698
(Z)-3-(2,6-dimethylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831983
(Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831821

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1-hydroxybutan-2-ylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(1-hydroxybutan-2-ylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile (CID 108831889) is (Z)-3-(1-hydroxybutan-2-ylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(1-hydroxybutan-2-ylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(1-hydroxybutan-2-ylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile is CCC(CO)N/C=C(/C#N)C(=O)N1CCC(C)CC1.
What is the InChIKey of (Z)-3-(1-hydroxybutan-2-ylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is ZDNNEBBJSZYHRT-XFXZXTDPSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-3-13(10-18)16-9-12(8-15)14(19)17-6-4-11(2)5-7-17/h9,11,13,16,18H,3-7,10H2,1-2H3/b12-9-.
What are the key properties of (Z)-3-(1-hydroxybutan-2-ylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
(Z)-3-(1-hydroxybutan-2-ylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 265.36 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1-hydroxybutan-2-ylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108831889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).