3-[(4-ethoxyphenyl)methoxy]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide

C34H40N2O4 — CID 70024086

About 3-[(4-ethoxyphenyl)methoxy]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide

3-[(4-ethoxyphenyl)methoxy]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide (PubChem CID 70024086) has the molecular formula C34H40N2O4 and a molecular weight of 540.70 g/mol. Its IUPAC name is 3-[(4-ethoxyphenyl)methoxy]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-ethoxyphenyl)methoxy]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide
• PubChem CID: 70024086
• Molecular Formula: C34H40N2O4
• Molecular Weight: 540.70 g/mol
• Exact Mass: 540.30
• IUPAC Name: 3-[(4-ethoxyphenyl)methoxy]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide
• SMILES: CCOc1ccc(COc2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCC3)cc1
• InChI: InChI=1S/C34H40N2O4/c1-3-39-32-14-9-26(10-15-32)24-40-33-16-11-27-5-4-6-28(21-29(27)22-33)34(37)35-30-12-7-25(8-13-30)23-36(2)31-17-19-38-20-18-31/h7-16,21-22,31H,3-6,17-20,23-24H2,1-2H3,(H,35,37)
• InChIKey: LHUOGZDJCKLFDJ-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.70
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxyphenyl)methoxy]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide?

The IUPAC name of 3-[(4-ethoxyphenyl)methoxy]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide (CID 70024086) is 3-[(4-ethoxyphenyl)methoxy]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide.

What is the SMILES notation for 3-[(4-ethoxyphenyl)methoxy]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide?

The canonical SMILES for 3-[(4-ethoxyphenyl)methoxy]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide is CCOc1ccc(COc2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCC3)cc1.

What is the InChIKey of 3-[(4-ethoxyphenyl)methoxy]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide?

The InChIKey is LHUOGZDJCKLFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O4/c1-3-39-32-14-9-26(10-15-32)24-40-33-16-11-27-5-4-6-28(21-29(27)22-33)34(37)35-30-12-7-25(8-13-30)23-36(2)31-17-19-38-20-18-31/h7-16,21-22,31H,3-6,17-20,23-24H2,1-2H3,(H,35,37).

What are the key properties of 3-[(4-ethoxyphenyl)methoxy]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide?

3-[(4-ethoxyphenyl)methoxy]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide has a molecular weight of 540.70 g/mol, XLogP of 6.63, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-ethoxyphenyl)methoxy]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide is sourced from PubChem (CID 70024086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).