3-carbamimidoyl-N-methyl-N-(4-oxo-3,1-benzoxazin-2-yl)benzamide

C17H14N4O3 — CID 19030600

IUPAC3-carbamimidoyl-N-methyl-N-(4-oxo-3,1-benzoxazin-2-yl)benzamide
SMILES[H]/N=C(\N)c1cccc(C(=O)N(C)c2nc3ccccc3c(=O)o2)c1
InChIInChI=1S/C17H14N4O3/c1-21(15(22)11-6-4-5-10(9-11)14(18)19)17-20-13-8-3-2-7-12(13)16(23)24-17/h2-9H,1H3,(H3,18,19)
InChIKeyHDGIPHAZBPAXIY-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.75
Rot. Bonds3

About 3-carbamimidoyl-N-methyl-N-(4-oxo-3,1-benzoxazin-2-yl)benzamide

3-carbamimidoyl-N-methyl-N-(4-oxo-3,1-benzoxazin-2-yl)benzamide (PubChem CID 19030600) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 3-carbamimidoyl-N-methyl-N-(4-oxo-3,1-benzoxazin-2-yl)benzamide.

Molecular Properties

Compound Name3-carbamimidoyl-N-methyl-N-(4-oxo-3,1-benzoxazin-2-yl)benzamide
PubChem CID19030600
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name3-carbamimidoyl-N-methyl-N-(4-oxo-3,1-benzoxazin-2-yl)benzamide
SMILES[H]/N=C(\N)c1cccc(C(=O)N(C)c2nc3ccccc3c(=O)o2)c1
InChIInChI=1S/C17H14N4O3/c1-21(15(22)11-6-4-5-10(9-11)14(18)19)17-20-13-8-3-2-7-12(13)16(23)24-17/h2-9H,1H3,(H3,18,19)
InChIKeyHDGIPHAZBPAXIY-UHFFFAOYSA-N
XLogP1.75
TPSA113.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-carbamimidoyl-N-methyl-N-(4-oxo-3,1-benzoxazin-2-yl)benzamide?
The IUPAC name of 3-carbamimidoyl-N-methyl-N-(4-oxo-3,1-benzoxazin-2-yl)benzamide (CID 19030600) is 3-carbamimidoyl-N-methyl-N-(4-oxo-3,1-benzoxazin-2-yl)benzamide.
What is the SMILES notation for 3-carbamimidoyl-N-methyl-N-(4-oxo-3,1-benzoxazin-2-yl)benzamide?
The canonical SMILES for 3-carbamimidoyl-N-methyl-N-(4-oxo-3,1-benzoxazin-2-yl)benzamide is [H]/N=C(\N)c1cccc(C(=O)N(C)c2nc3ccccc3c(=O)o2)c1.
What is the InChIKey of 3-carbamimidoyl-N-methyl-N-(4-oxo-3,1-benzoxazin-2-yl)benzamide?
The InChIKey is HDGIPHAZBPAXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-21(15(22)11-6-4-5-10(9-11)14(18)19)17-20-13-8-3-2-7-12(13)16(23)24-17/h2-9H,1H3,(H3,18,19).
What are the key properties of 3-carbamimidoyl-N-methyl-N-(4-oxo-3,1-benzoxazin-2-yl)benzamide?
3-carbamimidoyl-N-methyl-N-(4-oxo-3,1-benzoxazin-2-yl)benzamide has a molecular weight of 322.32 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamimidoyl-N-methyl-N-(4-oxo-3,1-benzoxazin-2-yl)benzamide is sourced from PubChem (CID 19030600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).