2-(4-chlorophenyl)-N-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-1,4-dihydro-3,1-benzoxazin-5-yl]acetamide

C25H22ClN3O2 — CID 135862915

IUPAC2-(4-chlorophenyl)-N-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-1,4-dihydro-3,1-benzoxazin-5-yl]acetamide
SMILESO=C(Cc1ccc(Cl)cc1)Nc1cccc2c1CO/C(=N\[C@@H]1CCc3ccccc31)N2
InChIInChI=1S/C25H22ClN3O2/c26-18-11-8-16(9-12-18)14-24(30)27-21-6-3-7-22-20(21)15-31-25(28-22)29-23-13-10-17-4-1-2-5-19(17)23/h1-9,11-12,23H,10,13-15H2,(H,27,30)(H,28,29)/t23-/m1/s1
InChIKeyBZJQUQZJRMACKI-HSZRJFAPSA-N
MW431.92 g/mol
LogP5.51
Rot. Bonds4

About 2-(4-chlorophenyl)-N-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-1,4-dihydro-3,1-benzoxazin-5-yl]acetamide

2-(4-chlorophenyl)-N-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-1,4-dihydro-3,1-benzoxazin-5-yl]acetamide (PubChem CID 135862915) has the molecular formula C25H22ClN3O2 and a molecular weight of 431.92 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-1,4-dihydro-3,1-benzoxazin-5-yl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-1,4-dihydro-3,1-benzoxazin-5-yl]acetamide
PubChem CID135862915
Molecular FormulaC25H22ClN3O2
Molecular Weight431.92 g/mol
Exact Mass431.14
IUPAC Name2-(4-chlorophenyl)-N-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-1,4-dihydro-3,1-benzoxazin-5-yl]acetamide
SMILESO=C(Cc1ccc(Cl)cc1)Nc1cccc2c1CO/C(=N\[C@@H]1CCc3ccccc31)N2
InChIInChI=1S/C25H22ClN3O2/c26-18-11-8-16(9-12-18)14-24(30)27-21-6-3-7-22-20(21)15-31-25(28-22)29-23-13-10-17-4-1-2-5-19(17)23/h1-9,11-12,23H,10,13-15H2,(H,27,30)(H,28,29)/t23-/m1/s1
InChIKeyBZJQUQZJRMACKI-HSZRJFAPSA-N
XLogP5.51
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.92
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-1,4-dihydro-3,1-benzoxazin-5-yl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-1,4-dihydro-3,1-benzoxazin-5-yl]acetamide (CID 135862915) is 2-(4-chlorophenyl)-N-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-1,4-dihydro-3,1-benzoxazin-5-yl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-1,4-dihydro-3,1-benzoxazin-5-yl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-1,4-dihydro-3,1-benzoxazin-5-yl]acetamide is O=C(Cc1ccc(Cl)cc1)Nc1cccc2c1CO/C(=N\[C@@H]1CCc3ccccc31)N2.
What is the InChIKey of 2-(4-chlorophenyl)-N-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-1,4-dihydro-3,1-benzoxazin-5-yl]acetamide?
The InChIKey is BZJQUQZJRMACKI-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H22ClN3O2/c26-18-11-8-16(9-12-18)14-24(30)27-21-6-3-7-22-20(21)15-31-25(28-22)29-23-13-10-17-4-1-2-5-19(17)23/h1-9,11-12,23H,10,13-15H2,(H,27,30)(H,28,29)/t23-/m1/s1.
What are the key properties of 2-(4-chlorophenyl)-N-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-1,4-dihydro-3,1-benzoxazin-5-yl]acetamide?
2-(4-chlorophenyl)-N-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-1,4-dihydro-3,1-benzoxazin-5-yl]acetamide has a molecular weight of 431.92 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-1,4-dihydro-3,1-benzoxazin-5-yl]acetamide is sourced from PubChem (CID 135862915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).