N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C30H32N2O5 — CID 25410850

About N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 25410850) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• PubChem CID: 25410850
• Molecular Formula: C30H32N2O5
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.23
• IUPAC Name: N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• SMILES: Cc1ccc(N(C(=O)c2ccc3c(c2)OCCO3)[C@@H](C(=O)NC2CCCC2)c2ccc(O)cc2)c(C)c1
• InChI: InChI=1S/C30H32N2O5/c1-19-7-13-25(20(2)17-19)32(30(35)22-10-14-26-27(18-22)37-16-15-36-26)28(21-8-11-24(33)12-9-21)29(34)31-23-5-3-4-6-23/h7-14,17-18,23,28,33H,3-6,15-16H2,1-2H3,(H,31,34)/t28-/m1/s1
• InChIKey: LCXXVICGJVZCJJ-MUUNZHRXSA-N
• XLogP: 5.23
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The IUPAC name of N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 25410850) is N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

What is the SMILES notation for N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The canonical SMILES for N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1ccc(N(C(=O)c2ccc3c(c2)OCCO3)[C@@H](C(=O)NC2CCCC2)c2ccc(O)cc2)c(C)c1.

What is the InChIKey of N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The InChIKey is LCXXVICGJVZCJJ-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-19-7-13-25(20(2)17-19)32(30(35)22-10-14-26-27(18-22)37-16-15-36-26)28(21-8-11-24(33)12-9-21)29(34)31-23-5-3-4-6-23/h7-14,17-18,23,28,33H,3-6,15-16H2,1-2H3,(H,31,34)/t28-/m1/s1.

What are the key properties of N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 500.60 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 25410850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).