methyl N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]carbamate

C21H23NO3 — CID 66634887

IUPACmethyl N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]carbamate
SMILESCCOc1ccc(C#Cc2ccc(CC(C)NC(=O)OC)cc2)cc1
InChIInChI=1S/C21H23NO3/c1-4-25-20-13-11-18(12-14-20)6-5-17-7-9-19(10-8-17)15-16(2)22-21(23)24-3/h7-14,16H,4,15H2,1-3H3,(H,22,23)
InChIKeyXCTYWDOOAWGWAT-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.77
Rot. Bonds5

About methyl N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]carbamate

methyl N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]carbamate (PubChem CID 66634887) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is methyl N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]carbamate
PubChem CID66634887
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Namemethyl N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]carbamate
SMILESCCOc1ccc(C#Cc2ccc(CC(C)NC(=O)OC)cc2)cc1
InChIInChI=1S/C21H23NO3/c1-4-25-20-13-11-18(12-14-20)6-5-17-7-9-19(10-8-17)15-16(2)22-21(23)24-3/h7-14,16H,4,15H2,1-3H3,(H,22,23)
InChIKeyXCTYWDOOAWGWAT-UHFFFAOYSA-N
XLogP3.77
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]propanamide
CID 90429534
methyl N-[1-(4-ethynylphenyl)propan-2-yl]carbamate
CID 87085144
N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]pyrrolidine-3-carboxamide
CID 66635147
N-[1-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide
CID 90429515
3-[1-[4-[2-(2-ethoxy-4-pyridinyl)ethynyl]phenyl]propan-2-yl]-1,1-dimethylurea
CID 66635532
N-[1-[4-[2-(6-methoxy-3-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide
CID 66634983
methyl 4-(4-ethoxyphenyl)-3-(propan-2-ylamino)butanoate
CID 82351403
N-[1-[4-[2-[4-(methylaminomethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide
CID 123967910
N-[1-[4-[2-[2-(2-methoxyethoxy)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 90429585
N-[1-[4-[2-[4-(oxetan-3-yloxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide
CID 56925028
methyl N-[1-[4-(2-chloropyrimidin-5-yl)phenyl]propan-2-yl]carbamate
CID 88867278
4-(4-ethoxyphenyl)-3-(propan-2-ylamino)butanoic acid
CID 82350676

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]carbamate (CID 66634887) is methyl N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]carbamate is CCOc1ccc(C#Cc2ccc(CC(C)NC(=O)OC)cc2)cc1.
What is the InChIKey of methyl N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]carbamate?
The InChIKey is XCTYWDOOAWGWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-4-25-20-13-11-18(12-14-20)6-5-17-7-9-19(10-8-17)15-16(2)22-21(23)24-3/h7-14,16H,4,15H2,1-3H3,(H,22,23).
What are the key properties of methyl N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]carbamate?
methyl N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]carbamate has a molecular weight of 337.42 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 66634887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).