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

C31H34N2O5 — CID 25411131

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

N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 25411131) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• PubChem CID: 25411131
• Molecular Formula: C31H34N2O5
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.25
• IUPAC Name: N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• SMILES: COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccc3c(c2)OCCO3)c2cccc(C)c2C)cc1
• InChI: InChI=1S/C31H34N2O5/c1-20-7-6-10-26(21(20)2)33(31(35)23-13-16-27-28(19-23)38-18-17-37-27)29(22-11-14-25(36-3)15-12-22)30(34)32-24-8-4-5-9-24/h6-7,10-16,19,24,29H,4-5,8-9,17-18H2,1-3H3,(H,32,34)/t29-/m0/s1
• InChIKey: NBOFKPXKCAMMLQ-LJAQVGFWSA-N
• XLogP: 5.53
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 25411131) is N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

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

The canonical SMILES for N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccc3c(c2)OCCO3)c2cccc(C)c2C)cc1.

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

The InChIKey is NBOFKPXKCAMMLQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H34N2O5/c1-20-7-6-10-26(21(20)2)33(31(35)23-13-16-27-28(19-23)38-18-17-37-27)29(22-11-14-25(36-3)15-12-22)30(34)32-24-8-4-5-9-24/h6-7,10-16,19,24,29H,4-5,8-9,17-18H2,1-3H3,(H,32,34)/t29-/m0/s1.

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

N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 514.62 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 25411131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).