7-[4-(4-methylpiperidin-1-yl)anilino]-4H-1,4-benzoxazin-3-one

C20H23N3O2 — CID 167300314

IUPAC7-[4-(4-methylpiperidin-1-yl)anilino]-4H-1,4-benzoxazin-3-one
SMILESCC1CCN(c2ccc(Nc3ccc4c(c3)OCC(=O)N4)cc2)CC1
InChIInChI=1S/C20H23N3O2/c1-14-8-10-23(11-9-14)17-5-2-15(3-6-17)21-16-4-7-18-19(12-16)25-13-20(24)22-18/h2-7,12,14,21H,8-11,13H2,1H3,(H,22,24)
InChIKeyLCSFHTKGSCYNRV-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.00
Rot. Bonds3

About 7-[4-(4-methylpiperidin-1-yl)anilino]-4H-1,4-benzoxazin-3-one

7-[4-(4-methylpiperidin-1-yl)anilino]-4H-1,4-benzoxazin-3-one (PubChem CID 167300314) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 7-[4-(4-methylpiperidin-1-yl)anilino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[4-(4-methylpiperidin-1-yl)anilino]-4H-1,4-benzoxazin-3-one
PubChem CID167300314
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name7-[4-(4-methylpiperidin-1-yl)anilino]-4H-1,4-benzoxazin-3-one
SMILESCC1CCN(c2ccc(Nc3ccc4c(c3)OCC(=O)N4)cc2)CC1
InChIInChI=1S/C20H23N3O2/c1-14-8-10-23(11-9-14)17-5-2-15(3-6-17)21-16-4-7-18-19(12-16)25-13-20(24)22-18/h2-7,12,14,21H,8-11,13H2,1H3,(H,22,24)
InChIKeyLCSFHTKGSCYNRV-UHFFFAOYSA-N
XLogP4.00
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 110390327
7-[3-methoxy-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-4H-1,4-benzoxazin-3-one
CID 167300460
7-[4-(3-methoxyazetidin-1-yl)-2-methylanilino]-4H-1,4-benzoxazin-3-one
CID 167300352
7-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 167300326
7-[[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]amino]-4H-1,4-benzoxazin-3-one
CID 66888308
8-[4-(azetidin-1-yl)-2-methylanilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 167300313
1-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 78893392
7-[[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-4H-1,4-benzoxazin-3-one
CID 126781084
7-[2-methyl-4-[2-methyl-6-(trifluoromethyl)morpholin-4-yl]anilino]-4H-1,4-benzoxazin-3-one
CID 167299828
1,2-dimethyl-6-[4-(4-methylpiperidin-1-yl)anilino]indazol-3-one
CID 167300552
7-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-4H-1,4-benzoxazin-3-one
CID 126785620
trans-(1R,3R)-2,2-dimethyl-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 95391684

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-methylpiperidin-1-yl)anilino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[4-(4-methylpiperidin-1-yl)anilino]-4H-1,4-benzoxazin-3-one (CID 167300314) is 7-[4-(4-methylpiperidin-1-yl)anilino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[4-(4-methylpiperidin-1-yl)anilino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[4-(4-methylpiperidin-1-yl)anilino]-4H-1,4-benzoxazin-3-one is CC1CCN(c2ccc(Nc3ccc4c(c3)OCC(=O)N4)cc2)CC1.
What is the InChIKey of 7-[4-(4-methylpiperidin-1-yl)anilino]-4H-1,4-benzoxazin-3-one?
The InChIKey is LCSFHTKGSCYNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-14-8-10-23(11-9-14)17-5-2-15(3-6-17)21-16-4-7-18-19(12-16)25-13-20(24)22-18/h2-7,12,14,21H,8-11,13H2,1H3,(H,22,24).
What are the key properties of 7-[4-(4-methylpiperidin-1-yl)anilino]-4H-1,4-benzoxazin-3-one?
7-[4-(4-methylpiperidin-1-yl)anilino]-4H-1,4-benzoxazin-3-one has a molecular weight of 337.42 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-methylpiperidin-1-yl)anilino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 167300314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).