N-[4-[5-[benzoyl(methyl)amino]-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]-2-methylbenzamide

C41H34N2O3 — CID 174298810

About N-[4-[5-[benzoyl(methyl)amino]-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]-2-methylbenzamide

N-[4-[5-[benzoyl(methyl)amino]-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]-2-methylbenzamide (PubChem CID 174298810) has the molecular formula C41H34N2O3 and a molecular weight of 602.73 g/mol. Its IUPAC name is N-[4-[5-[benzoyl(methyl)amino]-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[5-[benzoyl(methyl)amino]-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]-2-methylbenzamide
• PubChem CID: 174298810
• Molecular Formula: C41H34N2O3
• Molecular Weight: 602.73 g/mol
• Exact Mass: 602.26
• IUPAC Name: N-[4-[5-[benzoyl(methyl)amino]-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]-2-methylbenzamide
• SMILES: Cc1ccccc1C(=O)Nc1ccc(C(=O)C2=c3ccc4c(c3CCC2)C(N(C)C(=O)c2ccccc2)C=c2ccccc2=4)cc1
• InChI: InChI=1S/C41H34N2O3/c1-26-11-6-8-15-31(26)40(45)42-30-21-19-27(20-22-30)39(44)36-18-10-17-34-33(36)23-24-35-32-16-9-7-14-29(32)25-37(38(34)35)43(2)41(46)28-12-4-3-5-13-28/h3-9,11-16,19-25,37H,10,17-18H2,1-2H3,(H,42,45)
• InChIKey: LZISIOOBPFQZNL-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.73
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[benzoyl(methyl)amino]-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]-2-methylbenzamide?

The IUPAC name of N-[4-[5-[benzoyl(methyl)amino]-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]-2-methylbenzamide (CID 174298810) is N-[4-[5-[benzoyl(methyl)amino]-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]-2-methylbenzamide.

What is the SMILES notation for N-[4-[5-[benzoyl(methyl)amino]-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]-2-methylbenzamide?

The canonical SMILES for N-[4-[5-[benzoyl(methyl)amino]-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc(C(=O)C2=c3ccc4c(c3CCC2)C(N(C)C(=O)c2ccccc2)C=c2ccccc2=4)cc1.

What is the InChIKey of N-[4-[5-[benzoyl(methyl)amino]-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]-2-methylbenzamide?

The InChIKey is LZISIOOBPFQZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34N2O3/c1-26-11-6-8-15-31(26)40(45)42-30-21-19-27(20-22-30)39(44)36-18-10-17-34-33(36)23-24-35-32-16-9-7-14-29(32)25-37(38(34)35)43(2)41(46)28-12-4-3-5-13-28/h3-9,11-16,19-25,37H,10,17-18H2,1-2H3,(H,42,45).

What are the key properties of N-[4-[5-[benzoyl(methyl)amino]-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]-2-methylbenzamide?

N-[4-[5-[benzoyl(methyl)amino]-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]-2-methylbenzamide has a molecular weight of 602.73 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[benzoyl(methyl)amino]-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]-2-methylbenzamide is sourced from PubChem (CID 174298810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).