tert-butyl N-[4-[2-[4-(2-cyano-2-ethoxyethyl)phenoxy]ethyl]phenyl]carbamate

C24H30N2O4 — CID 22988463

IUPACtert-butyl N-[4-[2-[4-(2-cyano-2-ethoxyethyl)phenoxy]ethyl]phenyl]carbamate
SMILESCCOC(C#N)Cc1ccc(OCCc2ccc(NC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C24H30N2O4/c1-5-28-22(17-25)16-19-8-12-21(13-9-19)29-15-14-18-6-10-20(11-7-18)26-23(27)30-24(2,3)4/h6-13,22H,5,14-16H2,1-4H3,(H,26,27)
InChIKeyPINIDKILHDGNPY-UHFFFAOYSA-N
MW410.51 g/mol
LogP5.13
Rot. Bonds9

About tert-butyl N-[4-[2-[4-(2-cyano-2-ethoxyethyl)phenoxy]ethyl]phenyl]carbamate

tert-butyl N-[4-[2-[4-(2-cyano-2-ethoxyethyl)phenoxy]ethyl]phenyl]carbamate (PubChem CID 22988463) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[4-(2-cyano-2-ethoxyethyl)phenoxy]ethyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[4-(2-cyano-2-ethoxyethyl)phenoxy]ethyl]phenyl]carbamate
PubChem CID22988463
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Nametert-butyl N-[4-[2-[4-(2-cyano-2-ethoxyethyl)phenoxy]ethyl]phenyl]carbamate
SMILESCCOC(C#N)Cc1ccc(OCCc2ccc(NC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C24H30N2O4/c1-5-28-22(17-25)16-19-8-12-21(13-9-19)29-15-14-18-6-10-20(11-7-18)26-23(27)30-24(2,3)4/h6-13,22H,5,14-16H2,1-4H3,(H,26,27)
InChIKeyPINIDKILHDGNPY-UHFFFAOYSA-N
XLogP5.13
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-(2-hydroxyethyl)phenyl]carbamate;ethyl 2-ethoxy-3-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethoxy]phenyl]propanoate
CID 157427417
tert-butyl N-[4-[2-[4-(1-propoxyethyl)phenoxy]ethyl]phenyl]carbamate
CID 173230831
tert-butyl N-[4-(2-methoxyethoxy)phenyl]carbamate
CID 17340467
2-ethoxy-3-[4-[2-[4-(phenylcarbamoyloxy)phenyl]ethoxy]phenyl]propanoic acid
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tert-butyl N-[4-(2,2-difluoroethyl)phenyl]carbamate
CID 122648326
tert-butyl N-[4-[2-(propylamino)ethoxy]phenyl]carbamate
CID 107243405
ethyl (2S)-2-ethoxy-3-[4-[2-[4-(2-methylpropanoylamino)phenyl]ethoxy]phenyl]propanoate
CID 54139683
tert-butyl N-[4-(bromomethoxy)phenyl]carbamate
CID 142798016
tert-butyl N-[4-[(6-cyanonaphthalen-2-yl)methoxy]phenyl]carbamate
CID 139833156
tert-butyl N-[4-(6-bromohexoxy)phenyl]carbamate
CID 175668643
tert-butyl N-[(2S)-1-[4-[2-[4-(4-ethylphenyl)phenyl]ethoxy]anilino]-3-hydroxy-2-methyl-1-oxopropan-2-yl]carbamate
CID 91256976
tert-butyl N-[4-[2-(2-methylpropylamino)ethoxy]phenyl]carbamate
CID 107243419

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[4-(2-cyano-2-ethoxyethyl)phenoxy]ethyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[4-(2-cyano-2-ethoxyethyl)phenoxy]ethyl]phenyl]carbamate (CID 22988463) is tert-butyl N-[4-[2-[4-(2-cyano-2-ethoxyethyl)phenoxy]ethyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[4-(2-cyano-2-ethoxyethyl)phenoxy]ethyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[4-(2-cyano-2-ethoxyethyl)phenoxy]ethyl]phenyl]carbamate is CCOC(C#N)Cc1ccc(OCCc2ccc(NC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl N-[4-[2-[4-(2-cyano-2-ethoxyethyl)phenoxy]ethyl]phenyl]carbamate?
The InChIKey is PINIDKILHDGNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-5-28-22(17-25)16-19-8-12-21(13-9-19)29-15-14-18-6-10-20(11-7-18)26-23(27)30-24(2,3)4/h6-13,22H,5,14-16H2,1-4H3,(H,26,27).
What are the key properties of tert-butyl N-[4-[2-[4-(2-cyano-2-ethoxyethyl)phenoxy]ethyl]phenyl]carbamate?
tert-butyl N-[4-[2-[4-(2-cyano-2-ethoxyethyl)phenoxy]ethyl]phenyl]carbamate has a molecular weight of 410.51 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[4-(2-cyano-2-ethoxyethyl)phenoxy]ethyl]phenyl]carbamate is sourced from PubChem (CID 22988463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).