tert-butyl N-[4-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamate

C21H27N3O3S — CID 69387898

IUPACtert-butyl N-[4-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(SCC(=O)NCCc2ccc(N)cc2)cc1
InChIInChI=1S/C21H27N3O3S/c1-21(2,3)27-20(26)24-17-8-10-18(11-9-17)28-14-19(25)23-13-12-15-4-6-16(22)7-5-15/h4-11H,12-14,22H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyOLHNFSPLEPHLOD-UHFFFAOYSA-N
MW401.53 g/mol
LogP4.07
Rot. Bonds7

About tert-butyl N-[4-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamate

tert-butyl N-[4-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamate (PubChem CID 69387898) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamate
PubChem CID69387898
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Nametert-butyl N-[4-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(SCC(=O)NCCc2ccc(N)cc2)cc1
InChIInChI=1S/C21H27N3O3S/c1-21(2,3)27-20(26)24-17-8-10-18(11-9-17)28-14-19(25)23-13-12-15-4-6-16(22)7-5-15/h4-11H,12-14,22H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyOLHNFSPLEPHLOD-UHFFFAOYSA-N
XLogP4.07
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[2-[3-(4-aminophenyl)propylamino]-2-oxoethyl]sulfanylphenyl]carbamate
CID 58756782
6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylacetyl]amino]hexanoic acid
CID 69390099
tert-butyl N-[4-[2-(4-aminophenyl)ethynyl]phenyl]carbamate
CID 59266671
tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167
2-(4-acetamidophenyl)sulfanyl-N-[2-[4-(difluoromethoxy)phenyl]ethyl]acetamide
CID 26599961
tert-butyl N-[4-[2-(4-fluorophenyl)ethylamino]phenyl]carbamate
CID 112983477
tert-butyl N-[2-[4-[[2-(dimethylamino)acetyl]amino]phenyl]ethyl]carbamate
CID 146853096
tert-butyl N-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]carbamate
CID 9268246
4-bromoaniline;tert-butyl N-(4-bromophenyl)carbamate
CID 158972622
methyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethylamino]propanoate
CID 103748116
tert-butyl N-[3-[[2-(4-aminophenyl)acetyl]amino]propyl]carbamate
CID 104932589
1-bromo-2-methoxyethane;tert-butyl N-[2-(4-aminophenyl)ethyl]carbamate;tert-butyl N-[2-[4-(2-methoxyethylamino)phenyl]ethyl]carbamate
CID 159155996

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamate (CID 69387898) is tert-butyl N-[4-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(SCC(=O)NCCc2ccc(N)cc2)cc1.
What is the InChIKey of tert-butyl N-[4-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamate?
The InChIKey is OLHNFSPLEPHLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-21(2,3)27-20(26)24-17-8-10-18(11-9-17)28-14-19(25)23-13-12-15-4-6-16(22)7-5-15/h4-11H,12-14,22H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of tert-butyl N-[4-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamate?
tert-butyl N-[4-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamate has a molecular weight of 401.53 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamate is sourced from PubChem (CID 69387898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).