tert-butyl N-[3-[2-[[2-(3-bromophenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate

C22H26BrN3O4 — CID 108920318

IUPACtert-butyl N-[3-[2-[[2-(3-bromophenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccccc1NC(=O)Cc1cccc(Br)c1
InChIInChI=1S/C22H26BrN3O4/c1-22(2,3)30-21(29)24-12-11-19(27)25-17-9-4-5-10-18(17)26-20(28)14-15-7-6-8-16(23)13-15/h4-10,13H,11-12,14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)
InChIKeyGIIDIGOCDYDUDN-UHFFFAOYSA-N
MW476.37 g/mol
LogP4.48
Rot. Bonds7

About tert-butyl N-[3-[2-[[2-(3-bromophenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate

tert-butyl N-[3-[2-[[2-(3-bromophenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate (PubChem CID 108920318) has the molecular formula C22H26BrN3O4 and a molecular weight of 476.37 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[[2-(3-bromophenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[[2-(3-bromophenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate
PubChem CID108920318
Molecular FormulaC22H26BrN3O4
Molecular Weight476.37 g/mol
Exact Mass475.11
IUPAC Nametert-butyl N-[3-[2-[[2-(3-bromophenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccccc1NC(=O)Cc1cccc(Br)c1
InChIInChI=1S/C22H26BrN3O4/c1-22(2,3)30-21(29)24-12-11-19(27)25-17-9-4-5-10-18(17)26-20(28)14-15-7-6-8-16(23)13-15/h4-10,13H,11-12,14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)
InChIKeyGIIDIGOCDYDUDN-UHFFFAOYSA-N
XLogP4.48
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[2-[[[2-(3-chlorophenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921040
tert-butyl N-[3-(4-bromo-2-hydroxyanilino)-3-oxopropyl]carbamate
CID 162755844
tert-butyl N-[3-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]anilino]-3-oxopropyl]carbamate
CID 108920247
tert-butyl N-[3-oxo-3-[2-[(2,2,2-trifluoroacetyl)amino]anilino]propyl]carbamate
CID 108920183
tert-butyl N-[2-[2-[(3-bromobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917313
benzene-1,2-diamine;tert-butyl N-[3-(2-aminoanilino)-3-oxopropyl]carbamate
CID 162109745
tert-butyl N-[3-[4-[2-(3-bromophenyl)acetyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108919003
tert-butyl N-[3-oxo-3-[2-(3-phenoxypropanoylamino)anilino]propyl]carbamate
CID 108920262
tert-butyl N-[3-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate
CID 108920282
tert-butyl N-[3-[[2-[3-(3-fluorophenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921063
tert-butyl N-[3-[[2-[3-(2-bromophenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921057
tert-butyl N-[3-oxo-3-[2-[(4-phenylbenzoyl)amino]anilino]propyl]carbamate
CID 108920192

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[[2-(3-bromophenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[[2-(3-bromophenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate (CID 108920318) is tert-butyl N-[3-[2-[[2-(3-bromophenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[[2-(3-bromophenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[[2-(3-bromophenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)Nc1ccccc1NC(=O)Cc1cccc(Br)c1.
What is the InChIKey of tert-butyl N-[3-[2-[[2-(3-bromophenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate?
The InChIKey is GIIDIGOCDYDUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O4/c1-22(2,3)30-21(29)24-12-11-19(27)25-17-9-4-5-10-18(17)26-20(28)14-15-7-6-8-16(23)13-15/h4-10,13H,11-12,14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28).
What are the key properties of tert-butyl N-[3-[2-[[2-(3-bromophenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[2-[[2-(3-bromophenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate has a molecular weight of 476.37 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[[2-(3-bromophenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108920318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).