N-(2,5-dimethylpyrrol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

C15H17N3O2 — CID 79107400

IUPACN-(2,5-dimethylpyrrol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(C)n1NC(=O)C1CNc2ccccc2O1
InChIInChI=1S/C15H17N3O2/c1-10-7-8-11(2)18(10)17-15(19)14-9-16-12-5-3-4-6-13(12)20-14/h3-8,14,16H,9H2,1-2H3,(H,17,19)
InChIKeyDUZSECUKBCVCTE-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.05
Rot. Bonds2

About N-(2,5-dimethylpyrrol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

N-(2,5-dimethylpyrrol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (PubChem CID 79107400) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is N-(2,5-dimethylpyrrol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethylpyrrol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
PubChem CID79107400
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC NameN-(2,5-dimethylpyrrol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(C)n1NC(=O)C1CNc2ccccc2O1
InChIInChI=1S/C15H17N3O2/c1-10-7-8-11(2)18(10)17-15(19)14-9-16-12-5-3-4-6-13(12)20-14/h3-8,14,16H,9H2,1-2H3,(H,17,19)
InChIKeyDUZSECUKBCVCTE-UHFFFAOYSA-N
XLogP2.05
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 2090947
N-(2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 24706737
N-(2-hydroxyethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43242556
N-(1-hydroxy-2-methylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43500038
N-(2-methyl-4-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 79240195
N-(1-methylpyrrolidin-3-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 61465097
(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 7020375
N-(2-ethylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 24701248
N-(3-bromo-5-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 107583524
N-(3-hydroxy-4-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 107701393
N-(2-chloro-6-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 66256274
N-cyclopentyloxy-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 83235668

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylpyrrol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(2,5-dimethylpyrrol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (CID 79107400) is N-(2,5-dimethylpyrrol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(2,5-dimethylpyrrol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(2,5-dimethylpyrrol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is Cc1ccc(C)n1NC(=O)C1CNc2ccccc2O1.
What is the InChIKey of N-(2,5-dimethylpyrrol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The InChIKey is DUZSECUKBCVCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-10-7-8-11(2)18(10)17-15(19)14-9-16-12-5-3-4-6-13(12)20-14/h3-8,14,16H,9H2,1-2H3,(H,17,19).
What are the key properties of N-(2,5-dimethylpyrrol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
N-(2,5-dimethylpyrrol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide has a molecular weight of 271.32 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylpyrrol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 79107400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).