N-[(4-hydroxyphenyl)methyl]-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxamide

C21H22N2O4 — CID 70943708

IUPACN-[(4-hydroxyphenyl)methyl]-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxamide
SMILESO=C(NCc1ccc(O)cc1)C1c2ccccc2C(=O)N1C1CCOCC1
InChIInChI=1S/C21H22N2O4/c24-16-7-5-14(6-8-16)13-22-20(25)19-17-3-1-2-4-18(17)21(26)23(19)15-9-11-27-12-10-15/h1-8,15,19,24H,9-13H2,(H,22,25)
InChIKeyDGASAYKXXIAVID-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.38
Rot. Bonds4

About N-[(4-hydroxyphenyl)methyl]-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxamide

N-[(4-hydroxyphenyl)methyl]-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 70943708) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is N-[(4-hydroxyphenyl)methyl]-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-[(4-hydroxyphenyl)methyl]-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxamide
PubChem CID70943708
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC NameN-[(4-hydroxyphenyl)methyl]-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxamide
SMILESO=C(NCc1ccc(O)cc1)C1c2ccccc2C(=O)N1C1CCOCC1
InChIInChI=1S/C21H22N2O4/c24-16-7-5-14(6-8-16)13-22-20(25)19-17-3-1-2-4-18(17)21(26)23(19)15-9-11-27-12-10-15/h1-8,15,19,24H,9-13H2,(H,22,25)
InChIKeyDGASAYKXXIAVID-UHFFFAOYSA-N
XLogP2.38
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-2-cyclopropyl-N-[2-[(6-morpholin-4-yl-3-pyridinyl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide
CID 95764609
ethyl (1R)-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxylate
CID 97170543
7-fluoro-2-(oxan-4-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540659
2-cyclopentyl-3-oxo-N-(oxolan-2-ylmethyl)-1H-isoindole-1-carboxamide
CID 4644788
benzyl 2-[[(1S)-2-cyclopropyl-3-oxo-1H-isoindole-1-carbonyl]amino]acetate
CID 94828218
2-cyclohexyl-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide
CID 10808642
S-tert-butyl 4-[3-oxo-1-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carbothioate
CID 143901815
2-cyclopropyl-N-[2-[(5-methylthiophen-2-yl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide
CID 47844161
N-[(3-chlorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 68772752
N-cyclohexyl-2-cyclopentyl-3-oxo-1H-isoindole-1-carboxamide
CID 3293225
2-cyclooctyl-N-cyclopentyl-3-oxo-1H-isoindole-1-carboxamide
CID 4252906
3-oxo-2-(1-pyrimidin-2-ylazetidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540465

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxyphenyl)methyl]-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of N-[(4-hydroxyphenyl)methyl]-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxamide (CID 70943708) is N-[(4-hydroxyphenyl)methyl]-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-[(4-hydroxyphenyl)methyl]-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for N-[(4-hydroxyphenyl)methyl]-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxamide is O=C(NCc1ccc(O)cc1)C1c2ccccc2C(=O)N1C1CCOCC1.
What is the InChIKey of N-[(4-hydroxyphenyl)methyl]-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is DGASAYKXXIAVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c24-16-7-5-14(6-8-16)13-22-20(25)19-17-3-1-2-4-18(17)21(26)23(19)15-9-11-27-12-10-15/h1-8,15,19,24H,9-13H2,(H,22,25).
What are the key properties of N-[(4-hydroxyphenyl)methyl]-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxamide?
N-[(4-hydroxyphenyl)methyl]-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 366.42 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxyphenyl)methyl]-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 70943708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).