(E)-N-[(4-formyl-5-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide

C18H20N2O3 — CID 142842102

IUPAC(E)-N-[(4-formyl-5-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide
SMILESCOC1=CC(CN(C)C(=O)/C=C/c2cccnc2)=CCC1C=O
InChIInChI=1S/C18H20N2O3/c1-20(18(22)8-6-14-4-3-9-19-11-14)12-15-5-7-16(13-21)17(10-15)23-2/h3-6,8-11,13,16H,7,12H2,1-2H3/b8-6+
InChIKeyDPDSENNUVKYEDJ-SOFGYWHQSA-N
MW312.37 g/mol
LogP2.23
Rot. Bonds6

About (E)-N-[(4-formyl-5-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide

(E)-N-[(4-formyl-5-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide (PubChem CID 142842102) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is (E)-N-[(4-formyl-5-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-formyl-5-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide
PubChem CID142842102
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name(E)-N-[(4-formyl-5-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide
SMILESCOC1=CC(CN(C)C(=O)/C=C/c2cccnc2)=CCC1C=O
InChIInChI=1S/C18H20N2O3/c1-20(18(22)8-6-14-4-3-9-19-11-14)12-15-5-7-16(13-21)17(10-15)23-2/h3-6,8-11,13,16H,7,12H2,1-2H3/b8-6+
InChIKeyDPDSENNUVKYEDJ-SOFGYWHQSA-N
XLogP2.23
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxypropyl)-N-methyl-3-pyridin-3-ylprop-2-enamide
CID 76940045
(E)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-3-pyridin-3-ylprop-2-enamide
CID 38105491
(E)-N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-pyridin-3-ylprop-2-enamide
CID 20701385
(E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide
CID 38085432
(E)-N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-N-methyl-3-pyridin-3-ylprop-2-enamide
CID 20701398
(E)-N-[2-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-methyl-3-pyridin-3-ylprop-2-enamide
CID 23067304
2-[methyl(3-pyridin-3-ylprop-2-enoyl)amino]propanoic acid
CID 76947242
(E)-N-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-N-methyl-3-pyridin-3-ylprop-2-enamide
CID 20701426
(E)-1-cyclopropyl-3-pyridin-3-ylprop-2-en-1-one
CID 19558824
(Z)-N-(4-cyanophenyl)-N-(2-methoxyethyl)-3-pyridin-3-ylprop-2-enamide
CID 97377783
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 78770908
(E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 78770928

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-formyl-5-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[(4-formyl-5-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide (CID 142842102) is (E)-N-[(4-formyl-5-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[(4-formyl-5-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[(4-formyl-5-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide is COC1=CC(CN(C)C(=O)/C=C/c2cccnc2)=CCC1C=O.
What is the InChIKey of (E)-N-[(4-formyl-5-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide?
The InChIKey is DPDSENNUVKYEDJ-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-20(18(22)8-6-14-4-3-9-19-11-14)12-15-5-7-16(13-21)17(10-15)23-2/h3-6,8-11,13,16H,7,12H2,1-2H3/b8-6+.
What are the key properties of (E)-N-[(4-formyl-5-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide?
(E)-N-[(4-formyl-5-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide has a molecular weight of 312.37 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-formyl-5-methoxycyclohexa-1,5-dien-1-yl)methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 142842102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).