(E)-4-(dimethylamino)-N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]but-2-enamide

C16H21N3O3 — CID 146100935

IUPAC(E)-4-(dimethylamino)-N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)NCCN1C(=O)COc2ccccc21
InChIInChI=1S/C16H21N3O3/c1-18(2)10-5-8-15(20)17-9-11-19-13-6-3-4-7-14(13)22-12-16(19)21/h3-8H,9-12H2,1-2H3,(H,17,20)/b8-5+
InChIKeyLMKWQKABOOFZST-VMPITWQZSA-N
MW303.36 g/mol
LogP0.65
Rot. Bonds6

About (E)-4-(dimethylamino)-N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]but-2-enamide

(E)-4-(dimethylamino)-N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]but-2-enamide (PubChem CID 146100935) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]but-2-enamide
PubChem CID146100935
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name(E)-4-(dimethylamino)-N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)NCCN1C(=O)COc2ccccc21
InChIInChI=1S/C16H21N3O3/c1-18(2)10-5-8-15(20)17-9-11-19-13-6-3-4-7-14(13)22-12-16(19)21/h3-8H,9-12H2,1-2H3,(H,17,20)/b8-5+
InChIKeyLMKWQKABOOFZST-VMPITWQZSA-N
XLogP0.65
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]cyclobutanecarboxamide
CID 110729830
2-(methylamino)-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]acetamide;hydrochloride
CID 119800548
2-(2-fluorophenyl)-N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]acetamide
CID 110729840
4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one
CID 117007291
methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222
N-(3-methylbutyl)-4-(3-oxo-1,4-benzoxazin-4-yl)butanamide
CID 42787992
4-(5-hydroxypentyl)-1,4-benzoxazin-3-one
CID 62229355
4-(3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylbutanamide
CID 42787969
N-(2-morpholin-4-ylethyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 3240979
(2S)-2-amino-3,3-dimethyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]butanamide
CID 119800555
2,2-dimethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 119249168
N-[[4-(dimethylamino)phenyl]methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9305476

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]but-2-enamide (CID 146100935) is (E)-4-(dimethylamino)-N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]but-2-enamide is CN(C)C/C=C/C(=O)NCCN1C(=O)COc2ccccc21.
What is the InChIKey of (E)-4-(dimethylamino)-N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]but-2-enamide?
The InChIKey is LMKWQKABOOFZST-VMPITWQZSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-18(2)10-5-8-15(20)17-9-11-19-13-6-3-4-7-14(13)22-12-16(19)21/h3-8H,9-12H2,1-2H3,(H,17,20)/b8-5+.
What are the key properties of (E)-4-(dimethylamino)-N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]but-2-enamide?
(E)-4-(dimethylamino)-N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]but-2-enamide has a molecular weight of 303.36 g/mol, XLogP of 0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]but-2-enamide is sourced from PubChem (CID 146100935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).