N-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

C16H21N3O3 — CID 53362046

IUPACN-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C16H21N3O3/c1-2-19-7-3-4-12(19)9-17-16(21)11-5-6-14-13(8-11)18-15(20)10-22-14/h5-6,8,12H,2-4,7,9-10H2,1H3,(H,17,21)(H,18,20)
InChIKeyZHGBYNMFDXFEKH-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.23
Rot. Bonds4

About N-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

N-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 53362046) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
PubChem CID53362046
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC NameN-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C16H21N3O3/c1-2-19-7-3-4-12(19)9-17-16(21)11-5-6-14-13(8-11)18-15(20)10-22-14/h5-6,8,12H,2-4,7,9-10H2,1H3,(H,17,21)(H,18,20)
InChIKeyZHGBYNMFDXFEKH-UHFFFAOYSA-N
XLogP1.23
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 94480381
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-1,3-dihydroindole-6-carboxamide
CID 102711907
3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-carboxamide
CID 53362064
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 92865815
N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,3,4-tetrahydroquinoline-6-carboxamide
CID 43325638
4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 3919173
6-[2-(aminomethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 119631026
N-[2-(4-methylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 46286909
N-[(2R)-2-(ethylamino)propyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide;hydrochloride
CID 120655100
N-(2-methoxyethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 83274535
N-cyclopentyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 60655442
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-sulfanylbenzamide
CID 107021319

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (CID 53362046) is N-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of N-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The InChIKey is ZHGBYNMFDXFEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-2-19-7-3-4-12(19)9-17-16(21)11-5-6-14-13(8-11)18-15(20)10-22-14/h5-6,8,12H,2-4,7,9-10H2,1H3,(H,17,21)(H,18,20).
What are the key properties of N-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 303.36 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 53362046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).