ethane;[3-[[2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methanol

C20H27N3O4 — CID 162439606

IUPACethane;[3-[[2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methanol
SMILESCC.O=[N+]([O-])c1cc(CN2CCCO2)ccc1NCc1cccc(CO)c1
InChIInChI=1S/C18H21N3O4.C2H6/c22-13-16-4-1-3-14(9-16)11-19-17-6-5-15(10-18(17)21(23)24)12-20-7-2-8-25-20;1-2/h1,3-6,9-10,19,22H,2,7-8,11-13H2;1-2H3
InChIKeyHZQGVBGWXPQDMB-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.86
Rot. Bonds7

About ethane;[3-[[2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methanol

ethane;[3-[[2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methanol (PubChem CID 162439606) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is ethane;[3-[[2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methanol.

Molecular Properties

Compound Nameethane;[3-[[2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methanol
PubChem CID162439606
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Nameethane;[3-[[2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methanol
SMILESCC.O=[N+]([O-])c1cc(CN2CCCO2)ccc1NCc1cccc(CO)c1
InChIInChI=1S/C18H21N3O4.C2H6/c22-13-16-4-1-3-14(9-16)11-19-17-6-5-15(10-18(17)21(23)24)12-20-7-2-8-25-20;1-2/h1,3-6,9-10,19,22H,2,7-8,11-13H2;1-2H3
InChIKeyHZQGVBGWXPQDMB-UHFFFAOYSA-N
XLogP3.86
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxymethyl)-1-[[4-[[2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methyl]piperidin-4-ol
CID 162439281
[3-[(2-nitroanilino)methyl]phenyl]methanol
CID 63312075
1-[[3-[(4-iodo-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one
CID 112840708
N-methyl-4-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methylamino]-3-nitrobenzamide
CID 47982185
4-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-2-nitroaniline
CID 133389364
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[3-[[N-methyl-2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methyl]piperidine-3,4,5-triol
CID 175895612
[3-[(2-bromo-5-methyl-4-nitroanilino)methyl]phenyl]methanol
CID 103269471
4-(azocan-1-ylmethyl)-N-ethyl-2-nitroaniline
CID 62183054
1-[4-(morpholin-4-ylmethyl)-2-nitroanilino]propan-2-one
CID 20616566
[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]methanol
CID 122538724
4-chloro-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 43218103
4-(aminomethyl)-N-benzyl-2-nitroaniline
CID 96664923

Frequently Asked Questions

What is the IUPAC name of ethane;[3-[[2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methanol?
The IUPAC name of ethane;[3-[[2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methanol (CID 162439606) is ethane;[3-[[2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methanol.
What is the SMILES notation for ethane;[3-[[2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methanol?
The canonical SMILES for ethane;[3-[[2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methanol is CC.O=[N+]([O-])c1cc(CN2CCCO2)ccc1NCc1cccc(CO)c1.
What is the InChIKey of ethane;[3-[[2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methanol?
The InChIKey is HZQGVBGWXPQDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4.C2H6/c22-13-16-4-1-3-14(9-16)11-19-17-6-5-15(10-18(17)21(23)24)12-20-7-2-8-25-20;1-2/h1,3-6,9-10,19,22H,2,7-8,11-13H2;1-2H3.
What are the key properties of ethane;[3-[[2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methanol?
ethane;[3-[[2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methanol has a molecular weight of 373.45 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[3-[[2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methanol is sourced from PubChem (CID 162439606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).