N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C29H34N4O4 — CID 3188555

About N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 3188555) has the molecular formula C29H34N4O4 and a molecular weight of 502.62 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 3188555
• Molecular Formula: C29H34N4O4
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.26
• IUPAC Name: N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: Cc1cccc(N(C(=O)C2COc3ccccc3O2)C(C(=O)NC2CCCCC2)c2cn(C)nc2C)c1
• InChI: InChI=1S/C29H34N4O4/c1-19-10-9-13-22(16-19)33(29(35)26-18-36-24-14-7-8-15-25(24)37-26)27(23-17-32(3)31-20(23)2)28(34)30-21-11-5-4-6-12-21/h7-10,13-17,21,26-27H,4-6,11-12,18H2,1-3H3,(H,30,34)
• InChIKey: FSYDGAQWXBYSJT-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 3188555) is N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1cccc(N(C(=O)C2COc3ccccc3O2)C(C(=O)NC2CCCCC2)c2cn(C)nc2C)c1.

What is the InChIKey of N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is FSYDGAQWXBYSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4/c1-19-10-9-13-22(16-19)33(29(35)26-18-36-24-14-7-8-15-25(24)37-26)27(23-17-32(3)31-20(23)2)28(34)30-21-11-5-4-6-12-21/h7-10,13-17,21,26-27H,4-6,11-12,18H2,1-3H3,(H,30,34).

What are the key properties of N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 502.62 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 3188555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).