tert-butyl N-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethyl]carbamate

C19H26N2O2 — CID 72722591

IUPACtert-butyl N-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethyl]carbamate
SMILESCc1ccc(C)n1-c1ccc(CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H26N2O2/c1-14-6-7-15(2)21(14)17-10-8-16(9-11-17)12-13-20-18(22)23-19(3,4)5/h6-11H,12-13H2,1-5H3,(H,20,22)
InChIKeyOPSHQAVPTCMJRF-UHFFFAOYSA-N
MW314.43 g/mol
LogP4.16
Rot. Bonds4

About tert-butyl N-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethyl]carbamate

tert-butyl N-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethyl]carbamate (PubChem CID 72722591) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethyl]carbamate
PubChem CID72722591
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Nametert-butyl N-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethyl]carbamate
SMILESCc1ccc(C)n1-c1ccc(CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H26N2O2/c1-14-6-7-15(2)21(14)17-10-8-16(9-11-17)12-13-20-18(22)23-19(3,4)5/h6-11H,12-13H2,1-5H3,(H,20,22)
InChIKeyOPSHQAVPTCMJRF-UHFFFAOYSA-N
XLogP4.16
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 22337080
tert-butyl N-[2-[4-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 91185994
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
methyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate
CID 141484453
tert-butyl N-[2-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate
CID 90439638
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
tert-butyl N-[2-(4-prop-1-ynylphenyl)ethyl]carbamate
CID 126716853
tert-butyl N-[2-[2-(4-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
CID 108864604
tert-butyl N-[2-(4-iodophenyl)ethyl]carbamate;2-(4-iodophenyl)ethanamine
CID 161470300
methyl (E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate
CID 141484456
methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]acetate
CID 59456133
tert-butyl N-[[4-[2-[4-(ethoxycarbonylamino)butanoylamino]ethyl]phenyl]methyl]carbamate
CID 163196886

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethyl]carbamate (CID 72722591) is tert-butyl N-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethyl]carbamate is Cc1ccc(C)n1-c1ccc(CCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethyl]carbamate?
The InChIKey is OPSHQAVPTCMJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-14-6-7-15(2)21(14)17-10-8-16(9-11-17)12-13-20-18(22)23-19(3,4)5/h6-11H,12-13H2,1-5H3,(H,20,22).
What are the key properties of tert-butyl N-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethyl]carbamate?
tert-butyl N-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethyl]carbamate has a molecular weight of 314.43 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethyl]carbamate is sourced from PubChem (CID 72722591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).