1-[8-(4-methoxyanilino)-3,5,6,7-tetrahydro-2H-1,4-benzoxazin-3-yl]ethanone

C17H20N2O3 — CID 118123008

IUPAC1-[8-(4-methoxyanilino)-3,5,6,7-tetrahydro-2H-1,4-benzoxazin-3-yl]ethanone
SMILESCOc1ccc(NC2=C3OCC(C(C)=O)N=C3CCC2)cc1
InChIInChI=1S/C17H20N2O3/c1-11(20)16-10-22-17-14(4-3-5-15(17)19-16)18-12-6-8-13(21-2)9-7-12/h6-9,16,18H,3-5,10H2,1-2H3
InChIKeyNZNVPVCYRGRDPE-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.93
Rot. Bonds4

About 1-[8-(4-methoxyanilino)-3,5,6,7-tetrahydro-2H-1,4-benzoxazin-3-yl]ethanone

1-[8-(4-methoxyanilino)-3,5,6,7-tetrahydro-2H-1,4-benzoxazin-3-yl]ethanone (PubChem CID 118123008) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-[8-(4-methoxyanilino)-3,5,6,7-tetrahydro-2H-1,4-benzoxazin-3-yl]ethanone.

Molecular Properties

Compound Name1-[8-(4-methoxyanilino)-3,5,6,7-tetrahydro-2H-1,4-benzoxazin-3-yl]ethanone
PubChem CID118123008
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name1-[8-(4-methoxyanilino)-3,5,6,7-tetrahydro-2H-1,4-benzoxazin-3-yl]ethanone
SMILESCOc1ccc(NC2=C3OCC(C(C)=O)N=C3CCC2)cc1
InChIInChI=1S/C17H20N2O3/c1-11(20)16-10-22-17-14(4-3-5-15(17)19-16)18-12-6-8-13(21-2)9-7-12/h6-9,16,18H,3-5,10H2,1-2H3
InChIKeyNZNVPVCYRGRDPE-UHFFFAOYSA-N
XLogP2.93
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[8-(4-methoxyanilino)-3,5,6,7-tetrahydro-2H-1,4-benzoxazin-3-yl]ethanone with MolForge

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Related Compounds

1-[[2-methoxy-3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]propan-2-one
CID 118122860
methyl (2S,6R)-4-(4-methoxyanilino)-2,6-bis(4-methylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate
CID 102090080
2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetic acid
CID 72695072
diethyl 2,5-bis(4-methoxyanilino)cyclohexa-1,4-diene-1,4-dicarboxylate
CID 45071499
2-[[4-(4-methoxyanilino)phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 21084788
(4-methoxyphenyl)carbamothioic S-acid
CID 12725828
methyl (2S,6R)-4-(4-methoxyanilino)-2,6-bis(4-methoxyphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate
CID 102412082
2-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
CID 115061230
N-[4-(4-methoxyanilino)phenyl]cyclohexanecarboxamide
CID 112987504
1-[(1S,2S,6R)-3-acetyl-2-(4-chlorophenyl)-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone
CID 40580829
1-[(1R,2S,6R)-3-acetyl-2-(4-chlorophenyl)-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone
CID 1239696
(5S)-3-(4-methoxyphenyl)-N-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503549

Frequently Asked Questions

What is the IUPAC name of 1-[8-(4-methoxyanilino)-3,5,6,7-tetrahydro-2H-1,4-benzoxazin-3-yl]ethanone?
The IUPAC name of 1-[8-(4-methoxyanilino)-3,5,6,7-tetrahydro-2H-1,4-benzoxazin-3-yl]ethanone (CID 118123008) is 1-[8-(4-methoxyanilino)-3,5,6,7-tetrahydro-2H-1,4-benzoxazin-3-yl]ethanone.
What is the SMILES notation for 1-[8-(4-methoxyanilino)-3,5,6,7-tetrahydro-2H-1,4-benzoxazin-3-yl]ethanone?
The canonical SMILES for 1-[8-(4-methoxyanilino)-3,5,6,7-tetrahydro-2H-1,4-benzoxazin-3-yl]ethanone is COc1ccc(NC2=C3OCC(C(C)=O)N=C3CCC2)cc1.
What is the InChIKey of 1-[8-(4-methoxyanilino)-3,5,6,7-tetrahydro-2H-1,4-benzoxazin-3-yl]ethanone?
The InChIKey is NZNVPVCYRGRDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-11(20)16-10-22-17-14(4-3-5-15(17)19-16)18-12-6-8-13(21-2)9-7-12/h6-9,16,18H,3-5,10H2,1-2H3.
What are the key properties of 1-[8-(4-methoxyanilino)-3,5,6,7-tetrahydro-2H-1,4-benzoxazin-3-yl]ethanone?
1-[8-(4-methoxyanilino)-3,5,6,7-tetrahydro-2H-1,4-benzoxazin-3-yl]ethanone has a molecular weight of 300.36 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(4-methoxyanilino)-3,5,6,7-tetrahydro-2H-1,4-benzoxazin-3-yl]ethanone is sourced from PubChem (CID 118123008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).