N-[3-[4-[2-(4-methoxyphenyl)ethylcarbamoylamino]but-2-ynoxy]phenyl]acetamide

C22H25N3O4 — CID 90577466

IUPACN-[3-[4-[2-(4-methoxyphenyl)ethylcarbamoylamino]but-2-ynoxy]phenyl]acetamide
SMILESCOc1ccc(CCNC(=O)NCC#CCOc2cccc(NC(C)=O)c2)cc1
InChIInChI=1S/C22H25N3O4/c1-17(26)25-19-6-5-7-21(16-19)29-15-4-3-13-23-22(27)24-14-12-18-8-10-20(28-2)11-9-18/h5-11,16H,12-15H2,1-2H3,(H,25,26)(H2,23,24,27)
InChIKeyCBDQNUXWQLHAJM-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.58
Rot. Bonds8

About N-[3-[4-[2-(4-methoxyphenyl)ethylcarbamoylamino]but-2-ynoxy]phenyl]acetamide

N-[3-[4-[2-(4-methoxyphenyl)ethylcarbamoylamino]but-2-ynoxy]phenyl]acetamide (PubChem CID 90577466) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[3-[4-[2-(4-methoxyphenyl)ethylcarbamoylamino]but-2-ynoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-[2-(4-methoxyphenyl)ethylcarbamoylamino]but-2-ynoxy]phenyl]acetamide
PubChem CID90577466
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC NameN-[3-[4-[2-(4-methoxyphenyl)ethylcarbamoylamino]but-2-ynoxy]phenyl]acetamide
SMILESCOc1ccc(CCNC(=O)NCC#CCOc2cccc(NC(C)=O)c2)cc1
InChIInChI=1S/C22H25N3O4/c1-17(26)25-19-6-5-7-21(16-19)29-15-4-3-13-23-22(27)24-14-12-18-8-10-20(28-2)11-9-18/h5-11,16H,12-15H2,1-2H3,(H,25,26)(H2,23,24,27)
InChIKeyCBDQNUXWQLHAJM-UHFFFAOYSA-N
XLogP2.58
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.58
H-Bond Donors ≤ 53
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
N-[3-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111169428
1-[3-(cyanomethoxy)phenyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 51116764
N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(3-methylphenyl)acetamide
CID 90577329
1-(3-methoxyphenyl)-3-(2-pyridin-4-ylethyl)urea
CID 5297462
1-[(4-methoxyphenyl)methyl]-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 90575999
1-[2-(4-methoxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 51290894
1-[2-(4-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 970411
1-N'-(3-methoxyphenyl)-1-N-[2-(4-methoxyphenyl)ethyl]cyclopropane-1,1-dicarboxamide
CID 108977779
N-[4-(3-acetamidophenoxy)but-2-ynyl]-3,4-diethoxybenzamide
CID 90577265
N-[3-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111183137
N-[4-(3-acetamidophenoxy)but-2-ynyl]-5-chloro-2-methoxybenzamide
CID 90577284

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-(4-methoxyphenyl)ethylcarbamoylamino]but-2-ynoxy]phenyl]acetamide?
The IUPAC name of N-[3-[4-[2-(4-methoxyphenyl)ethylcarbamoylamino]but-2-ynoxy]phenyl]acetamide (CID 90577466) is N-[3-[4-[2-(4-methoxyphenyl)ethylcarbamoylamino]but-2-ynoxy]phenyl]acetamide.
What is the SMILES notation for N-[3-[4-[2-(4-methoxyphenyl)ethylcarbamoylamino]but-2-ynoxy]phenyl]acetamide?
The canonical SMILES for N-[3-[4-[2-(4-methoxyphenyl)ethylcarbamoylamino]but-2-ynoxy]phenyl]acetamide is COc1ccc(CCNC(=O)NCC#CCOc2cccc(NC(C)=O)c2)cc1.
What is the InChIKey of N-[3-[4-[2-(4-methoxyphenyl)ethylcarbamoylamino]but-2-ynoxy]phenyl]acetamide?
The InChIKey is CBDQNUXWQLHAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-17(26)25-19-6-5-7-21(16-19)29-15-4-3-13-23-22(27)24-14-12-18-8-10-20(28-2)11-9-18/h5-11,16H,12-15H2,1-2H3,(H,25,26)(H2,23,24,27).
What are the key properties of N-[3-[4-[2-(4-methoxyphenyl)ethylcarbamoylamino]but-2-ynoxy]phenyl]acetamide?
N-[3-[4-[2-(4-methoxyphenyl)ethylcarbamoylamino]but-2-ynoxy]phenyl]acetamide has a molecular weight of 395.46 g/mol, XLogP of 2.58, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[2-(4-methoxyphenyl)ethylcarbamoylamino]but-2-ynoxy]phenyl]acetamide is sourced from PubChem (CID 90577466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).