(3E,6Z)-4-[4-[5-chloro-2-(methylamino)phenyl]-1-formyl-3,6-dihydro-2H-pyridin-6-yl]-N,N,2-trimethylocta-3,6-dienamide;ethane;methoxyethane

C29H46ClN3O3 — CID 143312612

IUPAC(3E,6Z)-4-[4-[5-chloro-2-(methylamino)phenyl]-1-formyl-3,6-dihydro-2H-pyridin-6-yl]-N,N,2-trimethylocta-3,6-dienamide;ethane;methoxyethane
SMILESC/C=C\C/C(=C\C(C)C(=O)N(C)C)C1C=C(c2cc(Cl)ccc2NC)CCN1C=O.CC.CCOC
InChIInChI=1S/C24H32ClN3O2.C3H8O.C2H6/c1-6-7-8-19(13-17(2)24(30)27(4)5)23-14-18(11-12-28(23)16-29)21-15-20(25)9-10-22(21)26-3;1-3-4-2;1-2/h6-7,9-10,13-17,23,26H,8,11-12H2,1-5H3;3H2,1-2H3;1-2H3/b7-6-,19-13+;;
InChIKeyVXPQGCFIHHDZBK-JAPLWQRDSA-N
MW520.16 g/mol
LogP6.29
Rot. Bonds9

About (3E,6Z)-4-[4-[5-chloro-2-(methylamino)phenyl]-1-formyl-3,6-dihydro-2H-pyridin-6-yl]-N,N,2-trimethylocta-3,6-dienamide;ethane;methoxyethane

(3E,6Z)-4-[4-[5-chloro-2-(methylamino)phenyl]-1-formyl-3,6-dihydro-2H-pyridin-6-yl]-N,N,2-trimethylocta-3,6-dienamide;ethane;methoxyethane (PubChem CID 143312612) has the molecular formula C29H46ClN3O3 and a molecular weight of 520.16 g/mol. Its IUPAC name is (3E,6Z)-4-[4-[5-chloro-2-(methylamino)phenyl]-1-formyl-3,6-dihydro-2H-pyridin-6-yl]-N,N,2-trimethylocta-3,6-dienamide;ethane;methoxyethane.

Molecular Properties

Compound Name(3E,6Z)-4-[4-[5-chloro-2-(methylamino)phenyl]-1-formyl-3,6-dihydro-2H-pyridin-6-yl]-N,N,2-trimethylocta-3,6-dienamide;ethane;methoxyethane
PubChem CID143312612
Molecular FormulaC29H46ClN3O3
Molecular Weight520.16 g/mol
Exact Mass519.32
IUPAC Name(3E,6Z)-4-[4-[5-chloro-2-(methylamino)phenyl]-1-formyl-3,6-dihydro-2H-pyridin-6-yl]-N,N,2-trimethylocta-3,6-dienamide;ethane;methoxyethane
SMILESC/C=C\C/C(=C\C(C)C(=O)N(C)C)C1C=C(c2cc(Cl)ccc2NC)CCN1C=O.CC.CCOC
InChIInChI=1S/C24H32ClN3O2.C3H8O.C2H6/c1-6-7-8-19(13-17(2)24(30)27(4)5)23-14-18(11-12-28(23)16-29)21-15-20(25)9-10-22(21)26-3;1-3-4-2;1-2/h6-7,9-10,13-17,23,26H,8,11-12H2,1-5H3;3H2,1-2H3;1-2H3/b7-6-,19-13+;;
InChIKeyVXPQGCFIHHDZBK-JAPLWQRDSA-N
XLogP6.29
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.16
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E,6Z)-4-[4-[5-chloro-2-(methylamino)phenyl]-1-formyl-3,6-dihydro-2H-pyridin-6-yl]-N,N,2-trimethylocta-3,6-dienamide;ethane;methoxyethane with MolForge

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Related Compounds

4-[2-[amino(methyl)amino]-5-chlorophenyl]-6-[4-(2-methoxyethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
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4-(2-amino-5-chlorophenyl)-6-[4-[3-(dimethylamino)propoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
CID 143111655
[5-chloro-2-(methylamino)phenyl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
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[5-chloro-2-(methylamino)phenyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 79165874
5-chloro-2-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid
CID 61202525
5-chloro-N-(2-ethoxypropyl)-2-(methylamino)benzamide
CID 113478170
4-chloro-2-[6-[4-(dimethylamino)phenyl]-1,2,3,6-tetrahydropyridin-4-yl]-N-methylaniline
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(E)-N-(5-chloro-2-ethylphenyl)-N-methylpent-3-enamide
CID 142238055
4-(2-amino-5-chlorophenyl)-6-[4-(2,3-dihydroxypropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
CID 143536008
(5-chloro-2-hydrazinylphenyl)-(4-ethoxypiperidin-1-yl)methanone
CID 62237710
5-chloro-2-[[2-(3-ethoxycyclobutyl)acetyl]amino]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of (3E,6Z)-4-[4-[5-chloro-2-(methylamino)phenyl]-1-formyl-3,6-dihydro-2H-pyridin-6-yl]-N,N,2-trimethylocta-3,6-dienamide;ethane;methoxyethane?
The IUPAC name of (3E,6Z)-4-[4-[5-chloro-2-(methylamino)phenyl]-1-formyl-3,6-dihydro-2H-pyridin-6-yl]-N,N,2-trimethylocta-3,6-dienamide;ethane;methoxyethane (CID 143312612) is (3E,6Z)-4-[4-[5-chloro-2-(methylamino)phenyl]-1-formyl-3,6-dihydro-2H-pyridin-6-yl]-N,N,2-trimethylocta-3,6-dienamide;ethane;methoxyethane.
What is the SMILES notation for (3E,6Z)-4-[4-[5-chloro-2-(methylamino)phenyl]-1-formyl-3,6-dihydro-2H-pyridin-6-yl]-N,N,2-trimethylocta-3,6-dienamide;ethane;methoxyethane?
The canonical SMILES for (3E,6Z)-4-[4-[5-chloro-2-(methylamino)phenyl]-1-formyl-3,6-dihydro-2H-pyridin-6-yl]-N,N,2-trimethylocta-3,6-dienamide;ethane;methoxyethane is C/C=C\C/C(=C\C(C)C(=O)N(C)C)C1C=C(c2cc(Cl)ccc2NC)CCN1C=O.CC.CCOC.
What is the InChIKey of (3E,6Z)-4-[4-[5-chloro-2-(methylamino)phenyl]-1-formyl-3,6-dihydro-2H-pyridin-6-yl]-N,N,2-trimethylocta-3,6-dienamide;ethane;methoxyethane?
The InChIKey is VXPQGCFIHHDZBK-JAPLWQRDSA-N. The full InChI is InChI=1S/C24H32ClN3O2.C3H8O.C2H6/c1-6-7-8-19(13-17(2)24(30)27(4)5)23-14-18(11-12-28(23)16-29)21-15-20(25)9-10-22(21)26-3;1-3-4-2;1-2/h6-7,9-10,13-17,23,26H,8,11-12H2,1-5H3;3H2,1-2H3;1-2H3/b7-6-,19-13+;;.
What are the key properties of (3E,6Z)-4-[4-[5-chloro-2-(methylamino)phenyl]-1-formyl-3,6-dihydro-2H-pyridin-6-yl]-N,N,2-trimethylocta-3,6-dienamide;ethane;methoxyethane?
(3E,6Z)-4-[4-[5-chloro-2-(methylamino)phenyl]-1-formyl-3,6-dihydro-2H-pyridin-6-yl]-N,N,2-trimethylocta-3,6-dienamide;ethane;methoxyethane has a molecular weight of 520.16 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6Z)-4-[4-[5-chloro-2-(methylamino)phenyl]-1-formyl-3,6-dihydro-2H-pyridin-6-yl]-N,N,2-trimethylocta-3,6-dienamide;ethane;methoxyethane is sourced from PubChem (CID 143312612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).