tert-butyl N-[4-[2-[2-(3-methoxyphenoxy)ethylamino]-2-oxoethyl]phenyl]carbamate

C22H28N2O5 — CID 46423513

IUPACtert-butyl N-[4-[2-[2-(3-methoxyphenoxy)ethylamino]-2-oxoethyl]phenyl]carbamate
SMILESCOc1cccc(OCCNC(=O)Cc2ccc(NC(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C22H28N2O5/c1-22(2,3)29-21(26)24-17-10-8-16(9-11-17)14-20(25)23-12-13-28-19-7-5-6-18(15-19)27-4/h5-11,15H,12-14H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyKZRBOKTWPRZRPI-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.78
Rot. Bonds8

About tert-butyl N-[4-[2-[2-(3-methoxyphenoxy)ethylamino]-2-oxoethyl]phenyl]carbamate

tert-butyl N-[4-[2-[2-(3-methoxyphenoxy)ethylamino]-2-oxoethyl]phenyl]carbamate (PubChem CID 46423513) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[2-(3-methoxyphenoxy)ethylamino]-2-oxoethyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[2-(3-methoxyphenoxy)ethylamino]-2-oxoethyl]phenyl]carbamate
PubChem CID46423513
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Nametert-butyl N-[4-[2-[2-(3-methoxyphenoxy)ethylamino]-2-oxoethyl]phenyl]carbamate
SMILESCOc1cccc(OCCNC(=O)Cc2ccc(NC(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C22H28N2O5/c1-22(2,3)29-21(26)24-17-10-8-16(9-11-17)14-20(25)23-12-13-28-19-7-5-6-18(15-19)27-4/h5-11,15H,12-14H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyKZRBOKTWPRZRPI-UHFFFAOYSA-N
XLogP3.78
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 46399940
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tert-butyl N-[4-(2-phenoxyethylcarbamoyl)phenyl]carbamate
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tert-butyl N-[2-[3-(2-aminoethoxy)phenoxy]ethyl]carbamate
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tert-butyl N-[2-[[4-[[2-(3-methoxyphenyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917761
2-(2,6-dichlorophenyl)-N-[2-(3-methoxyphenoxy)ethyl]acetamide
CID 46449388
2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]acetic acid
CID 164513589
tert-butyl N-[4-(2-methoxyethoxy)phenyl]carbamate
CID 17340467
tert-butyl N-[3-[4-[(3-methoxybenzoyl)amino]anilino]-3-oxopropyl]carbamate
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tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate
CID 113100474
tert-butyl N-[3-[2-[(6-oxo-1H-pyridine-3-carbonyl)amino]ethoxy]phenyl]carbamate
CID 110613457
tert-butyl N-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]carbamate
CID 33104899

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[2-(3-methoxyphenoxy)ethylamino]-2-oxoethyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[2-(3-methoxyphenoxy)ethylamino]-2-oxoethyl]phenyl]carbamate (CID 46423513) is tert-butyl N-[4-[2-[2-(3-methoxyphenoxy)ethylamino]-2-oxoethyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[2-(3-methoxyphenoxy)ethylamino]-2-oxoethyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[2-(3-methoxyphenoxy)ethylamino]-2-oxoethyl]phenyl]carbamate is COc1cccc(OCCNC(=O)Cc2ccc(NC(=O)OC(C)(C)C)cc2)c1.
What is the InChIKey of tert-butyl N-[4-[2-[2-(3-methoxyphenoxy)ethylamino]-2-oxoethyl]phenyl]carbamate?
The InChIKey is KZRBOKTWPRZRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-22(2,3)29-21(26)24-17-10-8-16(9-11-17)14-20(25)23-12-13-28-19-7-5-6-18(15-19)27-4/h5-11,15H,12-14H2,1-4H3,(H,23,25)(H,24,26).
What are the key properties of tert-butyl N-[4-[2-[2-(3-methoxyphenoxy)ethylamino]-2-oxoethyl]phenyl]carbamate?
tert-butyl N-[4-[2-[2-(3-methoxyphenoxy)ethylamino]-2-oxoethyl]phenyl]carbamate has a molecular weight of 400.48 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[2-(3-methoxyphenoxy)ethylamino]-2-oxoethyl]phenyl]carbamate is sourced from PubChem (CID 46423513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).