N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-nitrobenzamide

C18H15N3O5 — CID 90580480

IUPACN-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-nitrobenzamide
SMILESNC(=O)c1ccccc1OCC#CCNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O5/c19-17(22)14-8-2-4-10-16(14)26-12-6-5-11-20-18(23)13-7-1-3-9-15(13)21(24)25/h1-4,7-10H,11-12H2,(H2,19,22)(H,20,23)
InChIKeyTYNPSBLUBROPQX-UHFFFAOYSA-N
MW353.33 g/mol
LogP1.51
Rot. Bonds6

About N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-nitrobenzamide

N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-nitrobenzamide (PubChem CID 90580480) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-nitrobenzamide
PubChem CID90580480
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC NameN-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-nitrobenzamide
SMILESNC(=O)c1ccccc1OCC#CCNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O5/c19-17(22)14-8-2-4-10-16(14)26-12-6-5-11-20-18(23)13-7-1-3-9-15(13)21(24)25/h1-4,7-10H,11-12H2,(H2,19,22)(H,20,23)
InChIKeyTYNPSBLUBROPQX-UHFFFAOYSA-N
XLogP1.51
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576885
2-(4-benzamidobut-2-ynoxy)benzamide
CID 90580452
2-[4-[(2-methylsulfanylbenzoyl)amino]but-2-ynoxy]benzamide
CID 90580532
N-[4-(2-carbamoylphenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90580490
ethyl 2-[4-(2-carbamoylphenoxy)but-2-ynylamino]-2-oxoacetate
CID 90580446
N-(cyanomethyl)-2-nitrobenzamide
CID 2227427
2-(4-aminobut-2-ynoxy)benzamide
CID 126851898
2-but-2-ynoxybenzamide
CID 177469094
2-[4-[(2-thiophen-2-ylacetyl)amino]but-2-ynoxy]benzamide
CID 71803258
2-[4-[[3-(dimethylamino)benzoyl]amino]but-2-ynoxy]benzamide
CID 90580556
2-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]but-2-ynoxy]benzamide
CID 71803254
N-[4-(2-methoxyphenoxy)but-2-ynyl]-4-methyl-3-nitrobenzamide
CID 90575574

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-nitrobenzamide?
The IUPAC name of N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-nitrobenzamide (CID 90580480) is N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-nitrobenzamide.
What is the SMILES notation for N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-nitrobenzamide?
The canonical SMILES for N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-nitrobenzamide is NC(=O)c1ccccc1OCC#CCNC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-nitrobenzamide?
The InChIKey is TYNPSBLUBROPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5/c19-17(22)14-8-2-4-10-16(14)26-12-6-5-11-20-18(23)13-7-1-3-9-15(13)21(24)25/h1-4,7-10H,11-12H2,(H2,19,22)(H,20,23).
What are the key properties of N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-nitrobenzamide?
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-nitrobenzamide has a molecular weight of 353.33 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-nitrobenzamide is sourced from PubChem (CID 90580480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).