(E)-N-(3,4-dihydropyridin-5-ylmethyl)-3-(4-methylcyclohexa-2,4-dien-1-yl)prop-2-enamide

C16H20N2O — CID 142006790

IUPAC(E)-N-(3,4-dihydropyridin-5-ylmethyl)-3-(4-methylcyclohexa-2,4-dien-1-yl)prop-2-enamide
SMILESCC1=CCC(/C=C/C(=O)NCC2=CN=CCC2)C=C1
InChIInChI=1S/C16H20N2O/c1-13-4-6-14(7-5-13)8-9-16(19)18-12-15-3-2-10-17-11-15/h4-6,8-11,14H,2-3,7,12H2,1H3,(H,18,19)/b9-8+
InChIKeyADCIVRCJGUOWAL-CMDGGOBGSA-N
MW256.35 g/mol
LogP2.93
Rot. Bonds4

About (E)-N-(3,4-dihydropyridin-5-ylmethyl)-3-(4-methylcyclohexa-2,4-dien-1-yl)prop-2-enamide

(E)-N-(3,4-dihydropyridin-5-ylmethyl)-3-(4-methylcyclohexa-2,4-dien-1-yl)prop-2-enamide (PubChem CID 142006790) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is (E)-N-(3,4-dihydropyridin-5-ylmethyl)-3-(4-methylcyclohexa-2,4-dien-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3,4-dihydropyridin-5-ylmethyl)-3-(4-methylcyclohexa-2,4-dien-1-yl)prop-2-enamide
PubChem CID142006790
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name(E)-N-(3,4-dihydropyridin-5-ylmethyl)-3-(4-methylcyclohexa-2,4-dien-1-yl)prop-2-enamide
SMILESCC1=CCC(/C=C/C(=O)NCC2=CN=CCC2)C=C1
InChIInChI=1S/C16H20N2O/c1-13-4-6-14(7-5-13)8-9-16(19)18-12-15-3-2-10-17-11-15/h4-6,8-11,14H,2-3,7,12H2,1H3,(H,18,19)/b9-8+
InChIKeyADCIVRCJGUOWAL-CMDGGOBGSA-N
XLogP2.93
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(3,4-dihydropyridin-5-ylmethyl)-3-(4-methylcyclohexa-2,4-dien-1-yl)prop-2-enamide?
The IUPAC name of (E)-N-(3,4-dihydropyridin-5-ylmethyl)-3-(4-methylcyclohexa-2,4-dien-1-yl)prop-2-enamide (CID 142006790) is (E)-N-(3,4-dihydropyridin-5-ylmethyl)-3-(4-methylcyclohexa-2,4-dien-1-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3,4-dihydropyridin-5-ylmethyl)-3-(4-methylcyclohexa-2,4-dien-1-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(3,4-dihydropyridin-5-ylmethyl)-3-(4-methylcyclohexa-2,4-dien-1-yl)prop-2-enamide is CC1=CCC(/C=C/C(=O)NCC2=CN=CCC2)C=C1.
What is the InChIKey of (E)-N-(3,4-dihydropyridin-5-ylmethyl)-3-(4-methylcyclohexa-2,4-dien-1-yl)prop-2-enamide?
The InChIKey is ADCIVRCJGUOWAL-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H20N2O/c1-13-4-6-14(7-5-13)8-9-16(19)18-12-15-3-2-10-17-11-15/h4-6,8-11,14H,2-3,7,12H2,1H3,(H,18,19)/b9-8+.
What are the key properties of (E)-N-(3,4-dihydropyridin-5-ylmethyl)-3-(4-methylcyclohexa-2,4-dien-1-yl)prop-2-enamide?
(E)-N-(3,4-dihydropyridin-5-ylmethyl)-3-(4-methylcyclohexa-2,4-dien-1-yl)prop-2-enamide has a molecular weight of 256.35 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3,4-dihydropyridin-5-ylmethyl)-3-(4-methylcyclohexa-2,4-dien-1-yl)prop-2-enamide is sourced from PubChem (CID 142006790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).