2-ethylhexyl N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate

C29H38N2O4 — CID 69215505

About 2-ethylhexyl N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate

2-ethylhexyl N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate (PubChem CID 69215505) has the molecular formula C29H38N2O4 and a molecular weight of 478.63 g/mol. Its IUPAC name is 2-ethylhexyl N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate.

Molecular Properties

• Compound Name: 2-ethylhexyl N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate
• PubChem CID: 69215505
• Molecular Formula: C29H38N2O4
• Molecular Weight: 478.63 g/mol
• Exact Mass: 478.28
• IUPAC Name: 2-ethylhexyl N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate
• SMILES: CCCCC(CC)COC(=O)Nc1cccc(C(=O)/C=C2\NC(C)(C)Cc3ccc(OC)cc32)c1
• InChI: InChI=1S/C29H38N2O4/c1-6-8-10-20(7-2)19-35-28(33)30-23-12-9-11-21(15-23)27(32)17-26-25-16-24(34-5)14-13-22(25)18-29(3,4)31-26/h9,11-17,20,31H,6-8,10,18-19H2,1-5H3,(H,30,33)/b26-17-
• InChIKey: DYVYAUYMUJGTGX-ONUIUJJFSA-N
• XLogP: 6.61
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.63
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate?

The IUPAC name of 2-ethylhexyl N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate (CID 69215505) is 2-ethylhexyl N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate.

What is the SMILES notation for 2-ethylhexyl N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate?

The canonical SMILES for 2-ethylhexyl N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate is CCCCC(CC)COC(=O)Nc1cccc(C(=O)/C=C2\NC(C)(C)Cc3ccc(OC)cc32)c1.

What is the InChIKey of 2-ethylhexyl N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate?

The InChIKey is DYVYAUYMUJGTGX-ONUIUJJFSA-N. The full InChI is InChI=1S/C29H38N2O4/c1-6-8-10-20(7-2)19-35-28(33)30-23-12-9-11-21(15-23)27(32)17-26-25-16-24(34-5)14-13-22(25)18-29(3,4)31-26/h9,11-17,20,31H,6-8,10,18-19H2,1-5H3,(H,30,33)/b26-17-.

What are the key properties of 2-ethylhexyl N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate?

2-ethylhexyl N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate has a molecular weight of 478.63 g/mol, XLogP of 6.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylhexyl N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate is sourced from PubChem (CID 69215505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).