6-chloro-N-[2-[3-(dimethylamino)prop-1-ynyl]-4-methylphenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

C21H22ClN3O2 — CID 46836136

About 6-chloro-N-[2-[3-(dimethylamino)prop-1-ynyl]-4-methylphenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

6-chloro-N-[2-[3-(dimethylamino)prop-1-ynyl]-4-methylphenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (PubChem CID 46836136) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 6-chloro-N-[2-[3-(dimethylamino)prop-1-ynyl]-4-methylphenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[2-[3-(dimethylamino)prop-1-ynyl]-4-methylphenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
• PubChem CID: 46836136
• Molecular Formula: C21H22ClN3O2
• Molecular Weight: 383.88 g/mol
• Exact Mass: 383.14
• IUPAC Name: 6-chloro-N-[2-[3-(dimethylamino)prop-1-ynyl]-4-methylphenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
• SMILES: Cc1ccc(NC(=O)C2CNc3cc(Cl)ccc3O2)c(C#CCN(C)C)c1
• InChI: InChI=1S/C21H22ClN3O2/c1-14-6-8-17(15(11-14)5-4-10-25(2)3)24-21(26)20-13-23-18-12-16(22)7-9-19(18)27-20/h6-9,11-12,20,23H,10,13H2,1-3H3,(H,24,26)
• InChIKey: XOENVFCYPQVFMX-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.88
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-[3-(dimethylamino)prop-1-ynyl]-4-methylphenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 6-chloro-N-[2-[3-(dimethylamino)prop-1-ynyl]-4-methylphenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (CID 46836136) is 6-chloro-N-[2-[3-(dimethylamino)prop-1-ynyl]-4-methylphenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 6-chloro-N-[2-[3-(dimethylamino)prop-1-ynyl]-4-methylphenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 6-chloro-N-[2-[3-(dimethylamino)prop-1-ynyl]-4-methylphenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is Cc1ccc(NC(=O)C2CNc3cc(Cl)ccc3O2)c(C#CCN(C)C)c1.

What is the InChIKey of 6-chloro-N-[2-[3-(dimethylamino)prop-1-ynyl]-4-methylphenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?

The InChIKey is XOENVFCYPQVFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-14-6-8-17(15(11-14)5-4-10-25(2)3)24-21(26)20-13-23-18-12-16(22)7-9-19(18)27-20/h6-9,11-12,20,23H,10,13H2,1-3H3,(H,24,26).

What are the key properties of 6-chloro-N-[2-[3-(dimethylamino)prop-1-ynyl]-4-methylphenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?

6-chloro-N-[2-[3-(dimethylamino)prop-1-ynyl]-4-methylphenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide has a molecular weight of 383.88 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[2-[3-(dimethylamino)prop-1-ynyl]-4-methylphenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 46836136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).