7-[(4-methoxyphenyl)methylamino]-4-prop-2-ynyl-1,4-benzoxazin-3-one

C19H18N2O3 — CID 94946596

IUPAC7-[(4-methoxyphenyl)methylamino]-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(NCc3ccc(OC)cc3)ccc21
InChIInChI=1S/C19H18N2O3/c1-3-10-21-17-9-6-15(11-18(17)24-13-19(21)22)20-12-14-4-7-16(23-2)8-5-14/h1,4-9,11,20H,10,12-13H2,2H3
InChIKeyYXWNNLNLFMOMDP-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.67
Rot. Bonds5

About 7-[(4-methoxyphenyl)methylamino]-4-prop-2-ynyl-1,4-benzoxazin-3-one

7-[(4-methoxyphenyl)methylamino]-4-prop-2-ynyl-1,4-benzoxazin-3-one (PubChem CID 94946596) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 7-[(4-methoxyphenyl)methylamino]-4-prop-2-ynyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[(4-methoxyphenyl)methylamino]-4-prop-2-ynyl-1,4-benzoxazin-3-one
PubChem CID94946596
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name7-[(4-methoxyphenyl)methylamino]-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(NCc3ccc(OC)cc3)ccc21
InChIInChI=1S/C19H18N2O3/c1-3-10-21-17-9-6-15(11-18(17)24-13-19(21)22)20-12-14-4-7-16(23-2)8-5-14/h1,4-9,11,20H,10,12-13H2,2H3
InChIKeyYXWNNLNLFMOMDP-UHFFFAOYSA-N
XLogP2.67
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(aminomethyl)-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 82338823
2-[7-[(2-methoxyphenyl)methylamino]-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 82212210
7-[(4-methoxyphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 24886438
7-[(4-fluorophenyl)methylamino]-4-methyl-1,4-benzoxazin-3-one
CID 24886668
2-[7-[(4-fluorophenyl)methylamino]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 82212195
7-(benzylamino)-4-methyl-1,4-benzoxazin-3-one
CID 82212148
6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 22508487
3-[(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)amino]propanoic acid
CID 82310522
4-ethyl-7-[(2-fluorophenyl)methylamino]-1,4-benzoxazin-3-one
CID 82212203
4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431724
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-1-(4-methoxyphenyl)methanesulfonamide
CID 40956489
4,7-dimethoxy-1,4-benzoxazin-3-one
CID 135083959

Frequently Asked Questions

What is the IUPAC name of 7-[(4-methoxyphenyl)methylamino]-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-[(4-methoxyphenyl)methylamino]-4-prop-2-ynyl-1,4-benzoxazin-3-one (CID 94946596) is 7-[(4-methoxyphenyl)methylamino]-4-prop-2-ynyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[(4-methoxyphenyl)methylamino]-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[(4-methoxyphenyl)methylamino]-4-prop-2-ynyl-1,4-benzoxazin-3-one is C#CCN1C(=O)COc2cc(NCc3ccc(OC)cc3)ccc21.
What is the InChIKey of 7-[(4-methoxyphenyl)methylamino]-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The InChIKey is YXWNNLNLFMOMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-3-10-21-17-9-6-15(11-18(17)24-13-19(21)22)20-12-14-4-7-16(23-2)8-5-14/h1,4-9,11,20H,10,12-13H2,2H3.
What are the key properties of 7-[(4-methoxyphenyl)methylamino]-4-prop-2-ynyl-1,4-benzoxazin-3-one?
7-[(4-methoxyphenyl)methylamino]-4-prop-2-ynyl-1,4-benzoxazin-3-one has a molecular weight of 322.36 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methoxyphenyl)methylamino]-4-prop-2-ynyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 94946596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).