tert-butyl N-[4-[2-[3-(4-aminophenyl)propylamino]-2-oxoethyl]sulfanylphenyl]carbamate

C22H29N3O3S — CID 58756782

IUPACtert-butyl N-[4-[2-[3-(4-aminophenyl)propylamino]-2-oxoethyl]sulfanylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(SCC(=O)NCCCc2ccc(N)cc2)cc1
InChIInChI=1S/C22H29N3O3S/c1-22(2,3)28-21(27)25-18-10-12-19(13-11-18)29-15-20(26)24-14-4-5-16-6-8-17(23)9-7-16/h6-13H,4-5,14-15,23H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyGBQXAYLJUIQZJQ-UHFFFAOYSA-N
MW415.56 g/mol
LogP4.46
Rot. Bonds8

About tert-butyl N-[4-[2-[3-(4-aminophenyl)propylamino]-2-oxoethyl]sulfanylphenyl]carbamate

tert-butyl N-[4-[2-[3-(4-aminophenyl)propylamino]-2-oxoethyl]sulfanylphenyl]carbamate (PubChem CID 58756782) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[3-(4-aminophenyl)propylamino]-2-oxoethyl]sulfanylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[3-(4-aminophenyl)propylamino]-2-oxoethyl]sulfanylphenyl]carbamate
PubChem CID58756782
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Nametert-butyl N-[4-[2-[3-(4-aminophenyl)propylamino]-2-oxoethyl]sulfanylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(SCC(=O)NCCCc2ccc(N)cc2)cc1
InChIInChI=1S/C22H29N3O3S/c1-22(2,3)28-21(27)25-18-10-12-19(13-11-18)29-15-20(26)24-14-4-5-16-6-8-17(23)9-7-16/h6-13H,4-5,14-15,23H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyGBQXAYLJUIQZJQ-UHFFFAOYSA-N
XLogP4.46
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamate
CID 69387898
tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167
6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylacetyl]amino]hexanoic acid
CID 69390099
tert-butyl N-[3-[[2-(4-aminophenyl)acetyl]amino]propyl]carbamate
CID 104932589
N-[3-(4-chlorophenyl)propyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 99999193
tert-butyl N-[4-[2-(4-aminophenyl)ethynyl]phenyl]carbamate
CID 59266671
6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-phenylhexanamide
CID 58756911
4-bromoaniline;tert-butyl N-(4-bromophenyl)carbamate
CID 158972622
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
N-(3-phenylpropyl)-2-phenylsulfanylacetamide
CID 2098867
tert-butyl N-[4-[4-(4-amino-2-methoxyphenoxy)butyl]phenyl]carbamate
CID 142744776
6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxohexanoic acid
CID 70436873

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[3-(4-aminophenyl)propylamino]-2-oxoethyl]sulfanylphenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[3-(4-aminophenyl)propylamino]-2-oxoethyl]sulfanylphenyl]carbamate (CID 58756782) is tert-butyl N-[4-[2-[3-(4-aminophenyl)propylamino]-2-oxoethyl]sulfanylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[3-(4-aminophenyl)propylamino]-2-oxoethyl]sulfanylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[3-(4-aminophenyl)propylamino]-2-oxoethyl]sulfanylphenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(SCC(=O)NCCCc2ccc(N)cc2)cc1.
What is the InChIKey of tert-butyl N-[4-[2-[3-(4-aminophenyl)propylamino]-2-oxoethyl]sulfanylphenyl]carbamate?
The InChIKey is GBQXAYLJUIQZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-22(2,3)28-21(27)25-18-10-12-19(13-11-18)29-15-20(26)24-14-4-5-16-6-8-17(23)9-7-16/h6-13H,4-5,14-15,23H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of tert-butyl N-[4-[2-[3-(4-aminophenyl)propylamino]-2-oxoethyl]sulfanylphenyl]carbamate?
tert-butyl N-[4-[2-[3-(4-aminophenyl)propylamino]-2-oxoethyl]sulfanylphenyl]carbamate has a molecular weight of 415.56 g/mol, XLogP of 4.46, 8 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-[3-(4-aminophenyl)propylamino]-2-oxoethyl]sulfanylphenyl]carbamate is sourced from PubChem (CID 58756782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).