N-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl]acetamide

C17H21N3O4 — CID 54239001

IUPACN-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)NC(Cn1c(O)ccc1O)C(C)(C)O2
InChIInChI=1S/C17H21N3O4/c1-10(21)18-11-4-5-13-12(8-11)19-14(17(2,3)24-13)9-20-15(22)6-7-16(20)23/h4-8,14,19,22-23H,9H2,1-3H3,(H,18,21)
InChIKeyQOQTZDYXAICROJ-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.51
Rot. Bonds3

About N-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl]acetamide

N-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl]acetamide (PubChem CID 54239001) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is N-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl]acetamide.

Molecular Properties

Compound NameN-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl]acetamide
PubChem CID54239001
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC NameN-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)NC(Cn1c(O)ccc1O)C(C)(C)O2
InChIInChI=1S/C17H21N3O4/c1-10(21)18-11-4-5-13-12(8-11)19-14(17(2,3)24-13)9-20-15(22)6-7-16(20)23/h4-8,14,19,22-23H,9H2,1-3H3,(H,18,21)
InChIKeyQOQTZDYXAICROJ-UHFFFAOYSA-N
XLogP2.51
TPSA95.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[2,2-Dimethyl-6-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazin-3-yl]methyl]pyrrole-2,5-diol
CID 54260787
1-[(6-Fluoro-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-3-yl)methyl]pyrrole-2,5-diol
CID 54285918
3-[(Cyclopropylamino)methyl]-1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol
CID 90955948
3-[(Cyclopropylamino)methyl]-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol
CID 91000644
1-[3-[4-(5-Fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-(methylaminomethyl)pyrrole-2,5-diol
CID 91040451
3-[(Cyclopropylamino)methyl]-1-[3-[4-(5-fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol
CID 91187443
1-[3-[4-(3-Fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-[(propan-2-ylamino)methyl]pyrrole-2,5-diol
CID 91235586
1-[3-[4-(5-Fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-[(propan-2-ylamino)methyl]pyrrole-2,5-diol
CID 91490823
6-(2,5-Dihydroxy-3-prop-1-en-2-ylpyrrol-1-yl)-2,2,7-trifluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 123633996
N-(5-acetamido-2-methoxyphenyl)-2-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]acetamide
CID 30439536
N-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl]methanesulfonamide
CID 53668811
N-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]-2,2-dimethyl-1,4-benzoxazin-6-yl]acetamide
CID 53732374

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl]acetamide?
The IUPAC name of N-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl]acetamide (CID 54239001) is N-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl]acetamide.
What is the SMILES notation for N-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl]acetamide?
The canonical SMILES for N-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl]acetamide is CC(=O)Nc1ccc2c(c1)NC(Cn1c(O)ccc1O)C(C)(C)O2.
What is the InChIKey of N-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl]acetamide?
The InChIKey is QOQTZDYXAICROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-10(21)18-11-4-5-13-12(8-11)19-14(17(2,3)24-13)9-20-15(22)6-7-16(20)23/h4-8,14,19,22-23H,9H2,1-3H3,(H,18,21).
What are the key properties of N-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl]acetamide?
N-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl]acetamide has a molecular weight of 331.37 g/mol, XLogP of 2.51, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl]acetamide is sourced from PubChem (CID 54239001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).