N-[2-(4-chlorophenyl)ethyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C23H22ClN3O2 — CID 58601001

About N-[2-(4-chlorophenyl)ethyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

N-[2-(4-chlorophenyl)ethyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 58601001) has the molecular formula C23H22ClN3O2 and a molecular weight of 407.90 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-chlorophenyl)ethyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
• PubChem CID: 58601001
• Molecular Formula: C23H22ClN3O2
• Molecular Weight: 407.90 g/mol
• Exact Mass: 407.14
• IUPAC Name: N-[2-(4-chlorophenyl)ethyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
• SMILES: Cc1ccc(N2CCOc3c(C(=O)NCCc4ccc(Cl)cc4)cccc32)nc1
• InChI: InChI=1S/C23H22ClN3O2/c1-16-5-10-21(26-15-16)27-13-14-29-22-19(3-2-4-20(22)27)23(28)25-12-11-17-6-8-18(24)9-7-17/h2-10,15H,11-14H2,1H3,(H,25,28)
• InChIKey: AHINIPATRCIMDQ-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.90
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 58601001) is N-[2-(4-chlorophenyl)ethyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is Cc1ccc(N2CCOc3c(C(=O)NCCc4ccc(Cl)cc4)cccc32)nc1.

What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

The InChIKey is AHINIPATRCIMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O2/c1-16-5-10-21(26-15-16)27-13-14-29-22-19(3-2-4-20(22)27)23(28)25-12-11-17-6-8-18(24)9-7-17/h2-10,15H,11-14H2,1H3,(H,25,28).

What are the key properties of N-[2-(4-chlorophenyl)ethyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

N-[2-(4-chlorophenyl)ethyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 407.90 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-chlorophenyl)ethyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 58601001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).