[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]carbamic acid

C17H17N3O7 — CID 156562693

IUPAC[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]carbamic acid
SMILESO=C(O)NCC(=O)Nc1cc(CO)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17N3O7/c21-9-12-3-6-15(14(7-12)19-16(22)8-18-17(23)24)27-10-11-1-4-13(5-2-11)20(25)26/h1-7,18,21H,8-10H2,(H,19,22)(H,23,24)
InChIKeyFFMZCNXRIZWISF-UHFFFAOYSA-N
MW375.34 g/mol
LogP1.87
Rot. Bonds8

About [2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]carbamic acid

[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]carbamic acid (PubChem CID 156562693) has the molecular formula C17H17N3O7 and a molecular weight of 375.34 g/mol. Its IUPAC name is [2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Name[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]carbamic acid
PubChem CID156562693
Molecular FormulaC17H17N3O7
Molecular Weight375.34 g/mol
Exact Mass375.11
IUPAC Name[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]carbamic acid
SMILESO=C(O)NCC(=O)Nc1cc(CO)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17N3O7/c21-9-12-3-6-15(14(7-12)19-16(22)8-18-17(23)24)27-10-11-1-4-13(5-2-11)20(25)26/h1-7,18,21H,8-10H2,(H,19,22)(H,23,24)
InChIKeyFFMZCNXRIZWISF-UHFFFAOYSA-N
XLogP1.87
TPSA151.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 51.87
H-Bond Donors ≤ 54
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

(S)-N2-{4-[(4-nitrobenzyl)oxy]benzyl}serinamide
CID 23625356
(2R)-3-hydroxy-N-methyl-2-[[4-[(3-nitrophenyl)methoxy]phenyl]methylamino]propanamide
CID 44369729
2,2,2-trifluoro-N-[1-hydroxy-1-(3-nitro-4-phenylmethoxyphenyl)propan-2-yl]acetamide
CID 23134160
N-[(1S,2R)-2-(4-Benzyloxy-3-nitrophenyl)-2-hydroxy-1-methylethyl]-2,2,2-trifluoroacetamide
CID 86611766
2,2,2-trifluoro-N-[(1S,2S)-1-hydroxy-1-(3-nitro-4-phenylmethoxyphenyl)propan-2-yl]acetamide
CID 87732608
[2-fluoro-6-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]phenyl] pentanoate
CID 175203251
N-(2-ethoxyphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 7551295
2-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 8562673
N-(4-fluorophenyl)-2-[methyl-[2-(4-methyl-2-nitrophenoxy)acetyl]amino]acetamide
CID 8563037
N-(4-fluorophenyl)-2-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]acetamide
CID 8563385
N-(4-methyl-2-nitrophenyl)-2-[2-(2,2,2-trifluoroethoxy)anilino]acetamide
CID 41737955
N-(2-methoxy-4-nitrophenyl)-2-[2-propoxy-5-(trifluoromethyl)anilino]acetamide
CID 42070606

Frequently Asked Questions

What is the IUPAC name of [2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]carbamic acid?
The IUPAC name of [2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]carbamic acid (CID 156562693) is [2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]carbamic acid.
What is the SMILES notation for [2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]carbamic acid?
The canonical SMILES for [2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]carbamic acid is O=C(O)NCC(=O)Nc1cc(CO)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]carbamic acid?
The InChIKey is FFMZCNXRIZWISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O7/c21-9-12-3-6-15(14(7-12)19-16(22)8-18-17(23)24)27-10-11-1-4-13(5-2-11)20(25)26/h1-7,18,21H,8-10H2,(H,19,22)(H,23,24).
What are the key properties of [2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]carbamic acid?
[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]carbamic acid has a molecular weight of 375.34 g/mol, XLogP of 1.87, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 156562693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).