N-(3-amino-3-oxopropyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C13H17N3O3 — CID 75424854

IUPACN-(3-amino-3-oxopropyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCC1CN(C(=O)NCCC(N)=O)c2ccccc2O1
InChIInChI=1S/C13H17N3O3/c1-9-8-16(13(18)15-7-6-12(14)17)10-4-2-3-5-11(10)19-9/h2-5,9H,6-8H2,1H3,(H2,14,17)(H,15,18)
InChIKeyGQFHNVBFQNBIAI-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.86
Rot. Bonds3

About N-(3-amino-3-oxopropyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide

N-(3-amino-3-oxopropyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 75424854) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID75424854
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC NameN-(3-amino-3-oxopropyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCC1CN(C(=O)NCCC(N)=O)c2ccccc2O1
InChIInChI=1S/C13H17N3O3/c1-9-8-16(13(18)15-7-6-12(14)17)10-4-2-3-5-11(10)19-9/h2-5,9H,6-8H2,1H3,(H2,14,17)(H,15,18)
InChIKeyGQFHNVBFQNBIAI-UHFFFAOYSA-N
XLogP0.86
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 75424854) is N-(3-amino-3-oxopropyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide is CC1CN(C(=O)NCCC(N)=O)c2ccccc2O1.
What is the InChIKey of N-(3-amino-3-oxopropyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is GQFHNVBFQNBIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-9-8-16(13(18)15-7-6-12(14)17)10-4-2-3-5-11(10)19-9/h2-5,9H,6-8H2,1H3,(H2,14,17)(H,15,18).
What are the key properties of N-(3-amino-3-oxopropyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
N-(3-amino-3-oxopropyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 263.30 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 75424854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).