(1E)-2-[3-[3,6-dimethyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine;ethane;4-ethylpiperidin-4-ol

C33H50N4O — CID 145086937

About (1E)-2-[3-[3,6-dimethyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine;ethane;4-ethylpiperidin-4-ol

(1E)-2-[3-[3,6-dimethyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine;ethane;4-ethylpiperidin-4-ol (PubChem CID 145086937) has the molecular formula C33H50N4O and a molecular weight of 518.79 g/mol. Its IUPAC name is (1E)-2-[3-[3,6-dimethyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine;ethane;4-ethylpiperidin-4-ol.

Molecular Properties

• Compound Name: (1E)-2-[3-[3,6-dimethyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine;ethane;4-ethylpiperidin-4-ol
• PubChem CID: 145086937
• Molecular Formula: C33H50N4O
• Molecular Weight: 518.79 g/mol
• Exact Mass: 518.40
• IUPAC Name: (1E)-2-[3-[3,6-dimethyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine;ethane;4-ethylpiperidin-4-ol
• SMILES: C=C/C(=C\N(C)C)c1cccc(-c2nc(C)c(C(=C/C)/C=N/C)cc2C)c1.CC.CCC1(O)CCNCC1
• InChI: InChI=1S/C24H29N3.C7H15NO.C2H6/c1-8-19(15-25-5)23-13-17(3)24(26-18(23)4)22-12-10-11-21(14-22)20(9-2)16-27(6)7;1-2-7(9)3-5-8-6-4-7;1-2/h8-16H,2H2,1,3-7H3;8-9H,2-6H2,1H3;1-2H3/b19-8+,20-16+,25-15+
• InChIKey: IITOBZKDVKGAHB-DAQYVWIISA-N
• XLogP: 7.09
• TPSA: 60.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.79
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1E)-2-[3-[3,6-dimethyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine;ethane;4-ethylpiperidin-4-ol?

The IUPAC name of (1E)-2-[3-[3,6-dimethyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine;ethane;4-ethylpiperidin-4-ol (CID 145086937) is (1E)-2-[3-[3,6-dimethyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine;ethane;4-ethylpiperidin-4-ol.

What is the SMILES notation for (1E)-2-[3-[3,6-dimethyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine;ethane;4-ethylpiperidin-4-ol?

The canonical SMILES for (1E)-2-[3-[3,6-dimethyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine;ethane;4-ethylpiperidin-4-ol is C=C/C(=C\N(C)C)c1cccc(-c2nc(C)c(C(=C/C)/C=N/C)cc2C)c1.CC.CCC1(O)CCNCC1.

What is the InChIKey of (1E)-2-[3-[3,6-dimethyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine;ethane;4-ethylpiperidin-4-ol?

The InChIKey is IITOBZKDVKGAHB-DAQYVWIISA-N. The full InChI is InChI=1S/C24H29N3.C7H15NO.C2H6/c1-8-19(15-25-5)23-13-17(3)24(26-18(23)4)22-12-10-11-21(14-22)20(9-2)16-27(6)7;1-2-7(9)3-5-8-6-4-7;1-2/h8-16H,2H2,1,3-7H3;8-9H,2-6H2,1H3;1-2H3/b19-8+,20-16+,25-15+;;.

What are the key properties of (1E)-2-[3-[3,6-dimethyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine;ethane;4-ethylpiperidin-4-ol?

(1E)-2-[3-[3,6-dimethyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine;ethane;4-ethylpiperidin-4-ol has a molecular weight of 518.79 g/mol, XLogP of 7.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-2-[3-[3,6-dimethyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine;ethane;4-ethylpiperidin-4-ol is sourced from PubChem (CID 145086937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).