N-[4-(2-methoxyphenoxy)but-2-ynyl]-4-methyl-3-nitrobenzamide

C19H18N2O5 — CID 90575574

IUPACN-[4-(2-methoxyphenoxy)but-2-ynyl]-4-methyl-3-nitrobenzamide
SMILESCOc1ccccc1OCC#CCNC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18N2O5/c1-14-9-10-15(13-16(14)21(23)24)19(22)20-11-5-6-12-26-18-8-4-3-7-17(18)25-2/h3-4,7-10,13H,11-12H2,1-2H3,(H,20,22)
InChIKeyNVJKNLCYHUNGPQ-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.72
Rot. Bonds6

About N-[4-(2-methoxyphenoxy)but-2-ynyl]-4-methyl-3-nitrobenzamide

N-[4-(2-methoxyphenoxy)but-2-ynyl]-4-methyl-3-nitrobenzamide (PubChem CID 90575574) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is N-[4-(2-methoxyphenoxy)but-2-ynyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(2-methoxyphenoxy)but-2-ynyl]-4-methyl-3-nitrobenzamide
PubChem CID90575574
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC NameN-[4-(2-methoxyphenoxy)but-2-ynyl]-4-methyl-3-nitrobenzamide
SMILESCOc1ccccc1OCC#CCNC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18N2O5/c1-14-9-10-15(13-16(14)21(23)24)19(22)20-11-5-6-12-26-18-8-4-3-7-17(18)25-2/h3-4,7-10,13H,11-12H2,1-2H3,(H,20,22)
InChIKeyNVJKNLCYHUNGPQ-UHFFFAOYSA-N
XLogP2.72
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
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

N-[2-hydroxy-3-(2-methoxyphenoxy)propyl]-4-methyl-3-nitrobenzamide
CID 3885811
N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-dimethoxybenzamide
CID 90574822
N-[(2-ethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide
CID 53279519
3-cyano-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzamide
CID 71802933
N-[3-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide
CID 48586348
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate
CID 3422808
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
CID 6138668
2-(2-methoxyphenyl)-1-(4-methyl-3-nitrophenyl)ethanone
CID 61079905
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-nitrobenzamide
CID 90580480
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
3,4-dimethoxy-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide
CID 90549206
N-(3-chloropropyl)-4-methyl-3-nitrobenzamide
CID 3422807

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methoxyphenoxy)but-2-ynyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[4-(2-methoxyphenoxy)but-2-ynyl]-4-methyl-3-nitrobenzamide (CID 90575574) is N-[4-(2-methoxyphenoxy)but-2-ynyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[4-(2-methoxyphenoxy)but-2-ynyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[4-(2-methoxyphenoxy)but-2-ynyl]-4-methyl-3-nitrobenzamide is COc1ccccc1OCC#CCNC(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[4-(2-methoxyphenoxy)but-2-ynyl]-4-methyl-3-nitrobenzamide?
The InChIKey is NVJKNLCYHUNGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-14-9-10-15(13-16(14)21(23)24)19(22)20-11-5-6-12-26-18-8-4-3-7-17(18)25-2/h3-4,7-10,13H,11-12H2,1-2H3,(H,20,22).
What are the key properties of N-[4-(2-methoxyphenoxy)but-2-ynyl]-4-methyl-3-nitrobenzamide?
N-[4-(2-methoxyphenoxy)but-2-ynyl]-4-methyl-3-nitrobenzamide has a molecular weight of 354.36 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methoxyphenoxy)but-2-ynyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 90575574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).