2-[[[(4E)-5-[(2,6-dimethylpiperidin-4-yl)-ethylamino]-4-methyl-3-methylidenehepta-4,6-dien-2-ylidene]amino]methyl]-N-ethyl-3-methylbut-2-enamide

C26H44N4O — CID 123674323

IUPAC2-[[[(4E)-5-[(2,6-dimethylpiperidin-4-yl)-ethylamino]-4-methyl-3-methylidenehepta-4,6-dien-2-ylidene]amino]methyl]-N-ethyl-3-methylbut-2-enamide
SMILESC=C/C(=C(/C)C(=C)/C(C)=N/CC(C(=O)NCC)=C(C)C)N(CC)C1CC(C)NC(C)C1
InChIInChI=1S/C26H44N4O/c1-11-25(30(13-3)23-14-18(6)29-19(7)15-23)21(9)20(8)22(10)28-16-24(17(4)5)26(31)27-12-2/h11,18-19,23,29H,1,8,12-16H2,2-7,9-10H3,(H,27,31)/b25-21+,28-22+
InChIKeyNZJGPYLXWDVASV-SPNOXEBBSA-N
MW428.67 g/mol
LogP4.79
Rot. Bonds10

About 2-[[[(4E)-5-[(2,6-dimethylpiperidin-4-yl)-ethylamino]-4-methyl-3-methylidenehepta-4,6-dien-2-ylidene]amino]methyl]-N-ethyl-3-methylbut-2-enamide

2-[[[(4E)-5-[(2,6-dimethylpiperidin-4-yl)-ethylamino]-4-methyl-3-methylidenehepta-4,6-dien-2-ylidene]amino]methyl]-N-ethyl-3-methylbut-2-enamide (PubChem CID 123674323) has the molecular formula C26H44N4O and a molecular weight of 428.67 g/mol. Its IUPAC name is 2-[[[(4E)-5-[(2,6-dimethylpiperidin-4-yl)-ethylamino]-4-methyl-3-methylidenehepta-4,6-dien-2-ylidene]amino]methyl]-N-ethyl-3-methylbut-2-enamide.

Molecular Properties

Compound Name2-[[[(4E)-5-[(2,6-dimethylpiperidin-4-yl)-ethylamino]-4-methyl-3-methylidenehepta-4,6-dien-2-ylidene]amino]methyl]-N-ethyl-3-methylbut-2-enamide
PubChem CID123674323
Molecular FormulaC26H44N4O
Molecular Weight428.67 g/mol
Exact Mass428.35
IUPAC Name2-[[[(4E)-5-[(2,6-dimethylpiperidin-4-yl)-ethylamino]-4-methyl-3-methylidenehepta-4,6-dien-2-ylidene]amino]methyl]-N-ethyl-3-methylbut-2-enamide
SMILESC=C/C(=C(/C)C(=C)/C(C)=N/CC(C(=O)NCC)=C(C)C)N(CC)C1CC(C)NC(C)C1
InChIInChI=1S/C26H44N4O/c1-11-25(30(13-3)23-14-18(6)29-19(7)15-23)21(9)20(8)22(10)28-16-24(17(4)5)26(31)27-12-2/h11,18-19,23,29H,1,8,12-16H2,2-7,9-10H3,(H,27,31)/b25-21+,28-22+
InChIKeyNZJGPYLXWDVASV-SPNOXEBBSA-N
XLogP4.79
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.67
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(4E)-5-[(2,6-dimethylpiperidin-4-yl)-ethylamino]-4-methyl-3-methylidenehepta-4,6-dien-2-ylidene]amino]methyl]-N-ethyl-3-methylbut-2-enamide?
The IUPAC name of 2-[[[(4E)-5-[(2,6-dimethylpiperidin-4-yl)-ethylamino]-4-methyl-3-methylidenehepta-4,6-dien-2-ylidene]amino]methyl]-N-ethyl-3-methylbut-2-enamide (CID 123674323) is 2-[[[(4E)-5-[(2,6-dimethylpiperidin-4-yl)-ethylamino]-4-methyl-3-methylidenehepta-4,6-dien-2-ylidene]amino]methyl]-N-ethyl-3-methylbut-2-enamide.
What is the SMILES notation for 2-[[[(4E)-5-[(2,6-dimethylpiperidin-4-yl)-ethylamino]-4-methyl-3-methylidenehepta-4,6-dien-2-ylidene]amino]methyl]-N-ethyl-3-methylbut-2-enamide?
The canonical SMILES for 2-[[[(4E)-5-[(2,6-dimethylpiperidin-4-yl)-ethylamino]-4-methyl-3-methylidenehepta-4,6-dien-2-ylidene]amino]methyl]-N-ethyl-3-methylbut-2-enamide is C=C/C(=C(/C)C(=C)/C(C)=N/CC(C(=O)NCC)=C(C)C)N(CC)C1CC(C)NC(C)C1.
What is the InChIKey of 2-[[[(4E)-5-[(2,6-dimethylpiperidin-4-yl)-ethylamino]-4-methyl-3-methylidenehepta-4,6-dien-2-ylidene]amino]methyl]-N-ethyl-3-methylbut-2-enamide?
The InChIKey is NZJGPYLXWDVASV-SPNOXEBBSA-N. The full InChI is InChI=1S/C26H44N4O/c1-11-25(30(13-3)23-14-18(6)29-19(7)15-23)21(9)20(8)22(10)28-16-24(17(4)5)26(31)27-12-2/h11,18-19,23,29H,1,8,12-16H2,2-7,9-10H3,(H,27,31)/b25-21+,28-22+.
What are the key properties of 2-[[[(4E)-5-[(2,6-dimethylpiperidin-4-yl)-ethylamino]-4-methyl-3-methylidenehepta-4,6-dien-2-ylidene]amino]methyl]-N-ethyl-3-methylbut-2-enamide?
2-[[[(4E)-5-[(2,6-dimethylpiperidin-4-yl)-ethylamino]-4-methyl-3-methylidenehepta-4,6-dien-2-ylidene]amino]methyl]-N-ethyl-3-methylbut-2-enamide has a molecular weight of 428.67 g/mol, XLogP of 4.79, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(4E)-5-[(2,6-dimethylpiperidin-4-yl)-ethylamino]-4-methyl-3-methylidenehepta-4,6-dien-2-ylidene]amino]methyl]-N-ethyl-3-methylbut-2-enamide is sourced from PubChem (CID 123674323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).