4-methyl-N-[2-(pyridin-3-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C17H20N4O2 — CID 74250922

IUPAC4-methyl-N-[2-(pyridin-3-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCN1CC(C(=O)NCCNc2cccnc2)Oc2ccccc21
InChIInChI=1S/C17H20N4O2/c1-21-12-16(23-15-7-3-2-6-14(15)21)17(22)20-10-9-19-13-5-4-8-18-11-13/h2-8,11,16,19H,9-10,12H2,1H3,(H,20,22)
InChIKeyJVBZLAZNJDEJKP-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.51
Rot. Bonds5

About 4-methyl-N-[2-(pyridin-3-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-methyl-N-[2-(pyridin-3-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 74250922) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-methyl-N-[2-(pyridin-3-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[2-(pyridin-3-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID74250922
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name4-methyl-N-[2-(pyridin-3-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCN1CC(C(=O)NCCNc2cccnc2)Oc2ccccc21
InChIInChI=1S/C17H20N4O2/c1-21-12-16(23-15-7-3-2-6-14(15)21)17(22)20-10-9-19-13-5-4-8-18-11-13/h2-8,11,16,19H,9-10,12H2,1H3,(H,20,22)
InChIKeyJVBZLAZNJDEJKP-UHFFFAOYSA-N
XLogP1.51
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 74249393
N-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 163392818
(2S)-N-(2-cyclohexylsulfanylethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125177462
(2R)-4-methyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125170393
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 10546174
(2R)-4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9109044
2-(1-methylpyrrolidin-2-yl)-N-[2-(pyridin-3-ylamino)ethyl]acetamide
CID 74233941
N-(2-pyridin-3-ylethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 47153707
4-ethylsulfonyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 132660185
(2S)-N-[3-(azepan-1-yl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30382796
(2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28570491
(2R)-N-ethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490049

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(pyridin-3-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-methyl-N-[2-(pyridin-3-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 74250922) is 4-methyl-N-[2-(pyridin-3-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-methyl-N-[2-(pyridin-3-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-methyl-N-[2-(pyridin-3-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CN1CC(C(=O)NCCNc2cccnc2)Oc2ccccc21.
What is the InChIKey of 4-methyl-N-[2-(pyridin-3-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is JVBZLAZNJDEJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-21-12-16(23-15-7-3-2-6-14(15)21)17(22)20-10-9-19-13-5-4-8-18-11-13/h2-8,11,16,19H,9-10,12H2,1H3,(H,20,22).
What are the key properties of 4-methyl-N-[2-(pyridin-3-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-methyl-N-[2-(pyridin-3-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 312.37 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(pyridin-3-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 74250922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).