4-[2-(propylamino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C14H19N3O3 — CID 60703399

IUPAC4-[2-(propylamino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNCC(=O)N1CC(C(N)=O)Oc2ccccc21
InChIInChI=1S/C14H19N3O3/c1-2-7-16-8-13(18)17-9-12(14(15)19)20-11-6-4-3-5-10(11)17/h3-6,12,16H,2,7-9H2,1H3,(H2,15,19)
InChIKeyCIVRYLUYCPNADD-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.27
Rot. Bonds5

About 4-[2-(propylamino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[2-(propylamino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 60703399) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-[2-(propylamino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-[2-(propylamino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID60703399
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name4-[2-(propylamino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNCC(=O)N1CC(C(N)=O)Oc2ccccc21
InChIInChI=1S/C14H19N3O3/c1-2-7-16-8-13(18)17-9-12(14(15)19)20-11-6-4-3-5-10(11)17/h3-6,12,16H,2,7-9H2,1H3,(H2,15,19)
InChIKeyCIVRYLUYCPNADD-UHFFFAOYSA-N
XLogP0.27
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(ethylamino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 60703361
4-[2-(azetidin-3-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 64611011
2-[2-(3-chlorophenyl)ethylamino]-1-[2-[1-(propylamino)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 144994904
4-[2-[1-(2,4-dichlorophenyl)ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42927104
(2S)-4-(2-phenylsulfanylacetyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101031
(2S)-4-(2-chloroacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25323366
4-[(2S,3S)-2-amino-3-methylpentanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 61254036
(2R)-4-[2-[ethyl(furan-2-ylmethyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 37464777
(2S)-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 129365095
4-(2-amino-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 61252660
tert-butyl N-[3-oxo-3-[(2S)-2-(propylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propyl]carbamate
CID 9425323
(2R)-N-propyl-4-(2-thiophen-3-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41292868

Frequently Asked Questions

What is the IUPAC name of 4-[2-(propylamino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-[2-(propylamino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 60703399) is 4-[2-(propylamino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-[2-(propylamino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-[2-(propylamino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCCNCC(=O)N1CC(C(N)=O)Oc2ccccc21.
What is the InChIKey of 4-[2-(propylamino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is CIVRYLUYCPNADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-2-7-16-8-13(18)17-9-12(14(15)19)20-11-6-4-3-5-10(11)17/h3-6,12,16H,2,7-9H2,1H3,(H2,15,19).
What are the key properties of 4-[2-(propylamino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-[2-(propylamino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 277.32 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(propylamino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 60703399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).