N-[4-(3-acetamidophenoxy)but-2-ynyl]-5-chloro-2-methoxybenzamide

C20H19ClN2O4 — CID 90577284

IUPACN-[4-(3-acetamidophenoxy)but-2-ynyl]-5-chloro-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)NCC#CCOc1cccc(NC(C)=O)c1
InChIInChI=1S/C20H19ClN2O4/c1-14(24)23-16-6-5-7-17(13-16)27-11-4-3-10-22-20(25)18-12-15(21)8-9-19(18)26-2/h5-9,12-13H,10-11H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyJUDMHTQVIPRXDA-UHFFFAOYSA-N
MW386.84 g/mol
LogP3.12
Rot. Bonds6

About N-[4-(3-acetamidophenoxy)but-2-ynyl]-5-chloro-2-methoxybenzamide

N-[4-(3-acetamidophenoxy)but-2-ynyl]-5-chloro-2-methoxybenzamide (PubChem CID 90577284) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is N-[4-(3-acetamidophenoxy)but-2-ynyl]-5-chloro-2-methoxybenzamide.

Molecular Properties

Compound NameN-[4-(3-acetamidophenoxy)but-2-ynyl]-5-chloro-2-methoxybenzamide
PubChem CID90577284
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC NameN-[4-(3-acetamidophenoxy)but-2-ynyl]-5-chloro-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)NCC#CCOc1cccc(NC(C)=O)c1
InChIInChI=1S/C20H19ClN2O4/c1-14(24)23-16-6-5-7-17(13-16)27-11-4-3-10-22-20(25)18-12-15(21)8-9-19(18)26-2/h5-9,12-13H,10-11H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyJUDMHTQVIPRXDA-UHFFFAOYSA-N
XLogP3.12
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-[(3-methoxyphenyl)carbamoylamino]but-2-ynoxy]phenyl]acetamide
CID 90577447
5-chloro-N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-2-methoxybenzamide
CID 39045106
N-[4-(3-acetamidophenoxy)but-2-ynyl]-3,4-diethoxybenzamide
CID 90577265
N-[4-(3-bromophenoxy)but-2-ynyl]-2,5-dichlorobenzamide
CID 90576482
N-[3-[4-[(2-methoxy-5-methylphenyl)sulfonylamino]but-2-ynoxy]phenyl]acetamide
CID 90577516
N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(3-methylphenyl)acetamide
CID 90577329
5-chloro-N-[3-(4-fluorophenyl)prop-2-ynyl]-2-methoxybenzamide
CID 90548144
5-acetamido-N-(cyanomethyl)-2-methoxybenzamide
CID 82479761
N-[3-[4-[2-(4-methoxyphenyl)ethylcarbamoylamino]but-2-ynoxy]phenyl]acetamide
CID 90577466
N-[3-(aminomethyl)phenyl]-5-chloro-2-methoxybenzamide
CID 63254170
N-[4-(3-acetamidophenoxy)but-2-ynyl]-3,3-diphenylpropanamide
CID 90577336
2-(2-acetyl-4-chlorophenoxy)-N-(3-methoxyphenyl)acetamide
CID 41021404

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-acetamidophenoxy)but-2-ynyl]-5-chloro-2-methoxybenzamide?
The IUPAC name of N-[4-(3-acetamidophenoxy)but-2-ynyl]-5-chloro-2-methoxybenzamide (CID 90577284) is N-[4-(3-acetamidophenoxy)but-2-ynyl]-5-chloro-2-methoxybenzamide.
What is the SMILES notation for N-[4-(3-acetamidophenoxy)but-2-ynyl]-5-chloro-2-methoxybenzamide?
The canonical SMILES for N-[4-(3-acetamidophenoxy)but-2-ynyl]-5-chloro-2-methoxybenzamide is COc1ccc(Cl)cc1C(=O)NCC#CCOc1cccc(NC(C)=O)c1.
What is the InChIKey of N-[4-(3-acetamidophenoxy)but-2-ynyl]-5-chloro-2-methoxybenzamide?
The InChIKey is JUDMHTQVIPRXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c1-14(24)23-16-6-5-7-17(13-16)27-11-4-3-10-22-20(25)18-12-15(21)8-9-19(18)26-2/h5-9,12-13H,10-11H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of N-[4-(3-acetamidophenoxy)but-2-ynyl]-5-chloro-2-methoxybenzamide?
N-[4-(3-acetamidophenoxy)but-2-ynyl]-5-chloro-2-methoxybenzamide has a molecular weight of 386.84 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-acetamidophenoxy)but-2-ynyl]-5-chloro-2-methoxybenzamide is sourced from PubChem (CID 90577284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).