N-[2-(2,3-dihydro-1H-inden-1-ylimino)-1,4-dihydro-3,1-benzoxazin-6-yl]-2-(2-methoxyethylamino)acetamide

C22H26N4O3 — CID 136650627

IUPACN-[2-(2,3-dihydro-1H-inden-1-ylimino)-1,4-dihydro-3,1-benzoxazin-6-yl]-2-(2-methoxyethylamino)acetamide
SMILESCOCCNCC(=O)Nc1ccc2c(c1)CO/C(=N\C1CCc3ccccc31)N2
InChIInChI=1S/C22H26N4O3/c1-28-11-10-23-13-21(27)24-17-7-9-19-16(12-17)14-29-22(25-19)26-20-8-6-15-4-2-3-5-18(15)20/h2-5,7,9,12,20,23H,6,8,10-11,13-14H2,1H3,(H,24,27)(H,25,26)
InChIKeyBARNHNRVYDQLAR-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.85
Rot. Bonds7

About N-[2-(2,3-dihydro-1H-inden-1-ylimino)-1,4-dihydro-3,1-benzoxazin-6-yl]-2-(2-methoxyethylamino)acetamide

N-[2-(2,3-dihydro-1H-inden-1-ylimino)-1,4-dihydro-3,1-benzoxazin-6-yl]-2-(2-methoxyethylamino)acetamide (PubChem CID 136650627) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1H-inden-1-ylimino)-1,4-dihydro-3,1-benzoxazin-6-yl]-2-(2-methoxyethylamino)acetamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1H-inden-1-ylimino)-1,4-dihydro-3,1-benzoxazin-6-yl]-2-(2-methoxyethylamino)acetamide
PubChem CID136650627
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC NameN-[2-(2,3-dihydro-1H-inden-1-ylimino)-1,4-dihydro-3,1-benzoxazin-6-yl]-2-(2-methoxyethylamino)acetamide
SMILESCOCCNCC(=O)Nc1ccc2c(c1)CO/C(=N\C1CCc3ccccc31)N2
InChIInChI=1S/C22H26N4O3/c1-28-11-10-23-13-21(27)24-17-7-9-19-16(12-17)14-29-22(25-19)26-20-8-6-15-4-2-3-5-18(15)20/h2-5,7,9,12,20,23H,6,8,10-11,13-14H2,1H3,(H,24,27)(H,25,26)
InChIKeyBARNHNRVYDQLAR-UHFFFAOYSA-N
XLogP2.85
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1H-inden-1-ylimino)-1,4-dihydro-3,1-benzoxazin-6-yl]-2-(2-methoxyethylamino)acetamide?
The IUPAC name of N-[2-(2,3-dihydro-1H-inden-1-ylimino)-1,4-dihydro-3,1-benzoxazin-6-yl]-2-(2-methoxyethylamino)acetamide (CID 136650627) is N-[2-(2,3-dihydro-1H-inden-1-ylimino)-1,4-dihydro-3,1-benzoxazin-6-yl]-2-(2-methoxyethylamino)acetamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1H-inden-1-ylimino)-1,4-dihydro-3,1-benzoxazin-6-yl]-2-(2-methoxyethylamino)acetamide?
The canonical SMILES for N-[2-(2,3-dihydro-1H-inden-1-ylimino)-1,4-dihydro-3,1-benzoxazin-6-yl]-2-(2-methoxyethylamino)acetamide is COCCNCC(=O)Nc1ccc2c(c1)CO/C(=N\C1CCc3ccccc31)N2.
What is the InChIKey of N-[2-(2,3-dihydro-1H-inden-1-ylimino)-1,4-dihydro-3,1-benzoxazin-6-yl]-2-(2-methoxyethylamino)acetamide?
The InChIKey is BARNHNRVYDQLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-28-11-10-23-13-21(27)24-17-7-9-19-16(12-17)14-29-22(25-19)26-20-8-6-15-4-2-3-5-18(15)20/h2-5,7,9,12,20,23H,6,8,10-11,13-14H2,1H3,(H,24,27)(H,25,26).
What are the key properties of N-[2-(2,3-dihydro-1H-inden-1-ylimino)-1,4-dihydro-3,1-benzoxazin-6-yl]-2-(2-methoxyethylamino)acetamide?
N-[2-(2,3-dihydro-1H-inden-1-ylimino)-1,4-dihydro-3,1-benzoxazin-6-yl]-2-(2-methoxyethylamino)acetamide has a molecular weight of 394.48 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1H-inden-1-ylimino)-1,4-dihydro-3,1-benzoxazin-6-yl]-2-(2-methoxyethylamino)acetamide is sourced from PubChem (CID 136650627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).