(E)-3-cyclopropyl-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile

C13H18N2O — CID 146681972

IUPAC(E)-3-cyclopropyl-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
SMILESCC1CCN(C(=O)/C(C#N)=C/C2CC2)CC1
InChIInChI=1S/C13H18N2O/c1-10-4-6-15(7-5-10)13(16)12(9-14)8-11-2-3-11/h8,10-11H,2-7H2,1H3/b12-8+
InChIKeyWKABKMBVDBPESZ-XYOKQWHBSA-N
MW218.30 g/mol
LogP2.10
Rot. Bonds2

About (E)-3-cyclopropyl-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile

(E)-3-cyclopropyl-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile (PubChem CID 146681972) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is (E)-3-cyclopropyl-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-cyclopropyl-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
PubChem CID146681972
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name(E)-3-cyclopropyl-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
SMILESCC1CCN(C(=O)/C(C#N)=C/C2CC2)CC1
InChIInChI=1S/C13H18N2O/c1-10-4-6-15(7-5-10)13(16)12(9-14)8-11-2-3-11/h8,10-11H,2-7H2,1H3/b12-8+
InChIKeyWKABKMBVDBPESZ-XYOKQWHBSA-N
XLogP2.10
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-cyclopropyl-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 118234163
(Z)-3-cyclopropyl-2-(4-sulfanylpiperazine-1-carbonyl)prop-2-enenitrile
CID 167091645
(Z)-3-(4-formylpiperazin-1-yl)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831943
(Z)-3-(2-hydroxypropylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831844
(Z)-3-(dibutylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831872
(Z)-3-[4-(dimethylamino)anilino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831904
N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 108831972
(Z)-3-[bis(2-methoxyethyl)amino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831912
(Z)-3-(1-hydroxybutan-2-ylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831889
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-(2,6-difluoroanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831852

Frequently Asked Questions

What is the IUPAC name of (E)-3-cyclopropyl-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-cyclopropyl-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile (CID 146681972) is (E)-3-cyclopropyl-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-cyclopropyl-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-cyclopropyl-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile is CC1CCN(C(=O)/C(C#N)=C/C2CC2)CC1.
What is the InChIKey of (E)-3-cyclopropyl-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is WKABKMBVDBPESZ-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H18N2O/c1-10-4-6-15(7-5-10)13(16)12(9-14)8-11-2-3-11/h8,10-11H,2-7H2,1H3/b12-8+.
What are the key properties of (E)-3-cyclopropyl-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
(E)-3-cyclopropyl-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 218.30 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclopropyl-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 146681972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).