N-ethyl-N-[2-methyl-3-[(5-methyl-2,7-dimethylidene-3,4-dihydroazepin-6-yl)methyl]-5-[2-(1-methylpiperidin-4-yl)ethynyl]phenyl]oxan-4-amine

C32H45N3O — CID 145419941

About N-ethyl-N-[2-methyl-3-[(5-methyl-2,7-dimethylidene-3,4-dihydroazepin-6-yl)methyl]-5-[2-(1-methylpiperidin-4-yl)ethynyl]phenyl]oxan-4-amine

N-ethyl-N-[2-methyl-3-[(5-methyl-2,7-dimethylidene-3,4-dihydroazepin-6-yl)methyl]-5-[2-(1-methylpiperidin-4-yl)ethynyl]phenyl]oxan-4-amine (PubChem CID 145419941) has the molecular formula C32H45N3O and a molecular weight of 487.73 g/mol. Its IUPAC name is N-ethyl-N-[2-methyl-3-[(5-methyl-2,7-dimethylidene-3,4-dihydroazepin-6-yl)methyl]-5-[2-(1-methylpiperidin-4-yl)ethynyl]phenyl]oxan-4-amine.

Molecular Properties

• Compound Name: N-ethyl-N-[2-methyl-3-[(5-methyl-2,7-dimethylidene-3,4-dihydroazepin-6-yl)methyl]-5-[2-(1-methylpiperidin-4-yl)ethynyl]phenyl]oxan-4-amine
• PubChem CID: 145419941
• Molecular Formula: C32H45N3O
• Molecular Weight: 487.73 g/mol
• Exact Mass: 487.36
• IUPAC Name: N-ethyl-N-[2-methyl-3-[(5-methyl-2,7-dimethylidene-3,4-dihydroazepin-6-yl)methyl]-5-[2-(1-methylpiperidin-4-yl)ethynyl]phenyl]oxan-4-amine
• SMILES: C=C1CCC(C)=C(Cc2cc(C#CC3CCN(C)CC3)cc(N(CC)C3CCOCC3)c2C)C(=C)N1
• InChI: InChI=1S/C32H45N3O/c1-7-35(30-14-18-36-19-15-30)32-21-28(11-10-27-12-16-34(6)17-13-27)20-29(25(32)4)22-31-23(2)8-9-24(3)33-26(31)5/h20-21,27,30,33H,3,5,7-9,12-19,22H2,1-2,4,6H3
• InChIKey: YGJUHXKCLZIICX-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 27.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.73
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-methyl-3-[(5-methyl-2,7-dimethylidene-3,4-dihydroazepin-6-yl)methyl]-5-[2-(1-methylpiperidin-4-yl)ethynyl]phenyl]oxan-4-amine?

The IUPAC name of N-ethyl-N-[2-methyl-3-[(5-methyl-2,7-dimethylidene-3,4-dihydroazepin-6-yl)methyl]-5-[2-(1-methylpiperidin-4-yl)ethynyl]phenyl]oxan-4-amine (CID 145419941) is N-ethyl-N-[2-methyl-3-[(5-methyl-2,7-dimethylidene-3,4-dihydroazepin-6-yl)methyl]-5-[2-(1-methylpiperidin-4-yl)ethynyl]phenyl]oxan-4-amine.

What is the SMILES notation for N-ethyl-N-[2-methyl-3-[(5-methyl-2,7-dimethylidene-3,4-dihydroazepin-6-yl)methyl]-5-[2-(1-methylpiperidin-4-yl)ethynyl]phenyl]oxan-4-amine?

The canonical SMILES for N-ethyl-N-[2-methyl-3-[(5-methyl-2,7-dimethylidene-3,4-dihydroazepin-6-yl)methyl]-5-[2-(1-methylpiperidin-4-yl)ethynyl]phenyl]oxan-4-amine is C=C1CCC(C)=C(Cc2cc(C#CC3CCN(C)CC3)cc(N(CC)C3CCOCC3)c2C)C(=C)N1.

What is the InChIKey of N-ethyl-N-[2-methyl-3-[(5-methyl-2,7-dimethylidene-3,4-dihydroazepin-6-yl)methyl]-5-[2-(1-methylpiperidin-4-yl)ethynyl]phenyl]oxan-4-amine?

The InChIKey is YGJUHXKCLZIICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O/c1-7-35(30-14-18-36-19-15-30)32-21-28(11-10-27-12-16-34(6)17-13-27)20-29(25(32)4)22-31-23(2)8-9-24(3)33-26(31)5/h20-21,27,30,33H,3,5,7-9,12-19,22H2,1-2,4,6H3.

What are the key properties of N-ethyl-N-[2-methyl-3-[(5-methyl-2,7-dimethylidene-3,4-dihydroazepin-6-yl)methyl]-5-[2-(1-methylpiperidin-4-yl)ethynyl]phenyl]oxan-4-amine?

N-ethyl-N-[2-methyl-3-[(5-methyl-2,7-dimethylidene-3,4-dihydroazepin-6-yl)methyl]-5-[2-(1-methylpiperidin-4-yl)ethynyl]phenyl]oxan-4-amine has a molecular weight of 487.73 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-[2-methyl-3-[(5-methyl-2,7-dimethylidene-3,4-dihydroazepin-6-yl)methyl]-5-[2-(1-methylpiperidin-4-yl)ethynyl]phenyl]oxan-4-amine is sourced from PubChem (CID 145419941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).