3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(2-methoxyethyl)-N-methylbenzamide

About 3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(2-methoxyethyl)-N-methylbenzamide

3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(2-methoxyethyl)-N-methylbenzamide (PubChem CID 69212500) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(2-methoxyethyl)-N-methylbenzamide.

Molecular Properties

Compound Name	3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(2-methoxyethyl)-N-methylbenzamide
PubChem CID	69212500
Molecular Formula	C25H30N2O4
Molecular Weight	422.53 g/mol
Exact Mass	422.22
IUPAC Name	3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(2-methoxyethyl)-N-methylbenzamide
SMILES	COCCN(C)C(=O)c1cccc(C(=O)/C=C2\NC(C)(C)Cc3ccc(OC)cc32)c1
InChI	InChI=1S/C25H30N2O4/c1-25(2)16-19-9-10-20(31-5)14-21(19)22(26-25)15-23(28)17-7-6-8-18(13-17)24(29)27(3)11-12-30-4/h6-10,13-15,26H,11-12,16H2,1-5H3/b22-15-
InChIKey	LJUKZOVBTMPWCV-JCMHNJIXSA-N
XLogP	3.56
TPSA	67.87 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(2-methoxyethyl)-N-methylbenzamide (CID 69212500) is 3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(2-methoxyethyl)-N-methylbenzamide.

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

The canonical SMILES for 3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(2-methoxyethyl)-N-methylbenzamide is COCCN(C)C(=O)c1cccc(C(=O)/C=C2\NC(C)(C)Cc3ccc(OC)cc32)c1.

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

The InChIKey is LJUKZOVBTMPWCV-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-25(2)16-19-9-10-20(31-5)14-21(19)22(26-25)15-23(28)17-7-6-8-18(13-17)24(29)27(3)11-12-30-4/h6-10,13-15,26H,11-12,16H2,1-5H3/b22-15-.

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

3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(2-methoxyethyl)-N-methylbenzamide has a molecular weight of 422.53 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(2-methoxyethyl)-N-methylbenzamide is sourced from PubChem (CID 69212500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).