tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-4-bromophenyl]carbamate

C20H22BrN3O4 — CID 67291019

IUPACtert-butyl N-[2-[(4-acetamidobenzoyl)amino]-4-bromophenyl]carbamate
SMILESCC(=O)Nc1ccc(C(=O)Nc2cc(Br)ccc2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H22BrN3O4/c1-12(25)22-15-8-5-13(6-9-15)18(26)23-17-11-14(21)7-10-16(17)24-19(27)28-20(2,3)4/h5-11H,1-4H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyLAOCHHVXTGZEIO-UHFFFAOYSA-N
MW448.32 g/mol
LogP5.01
Rot. Bonds4

About tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-4-bromophenyl]carbamate

tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-4-bromophenyl]carbamate (PubChem CID 67291019) has the molecular formula C20H22BrN3O4 and a molecular weight of 448.32 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-4-bromophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-acetamidobenzoyl)amino]-4-bromophenyl]carbamate
PubChem CID67291019
Molecular FormulaC20H22BrN3O4
Molecular Weight448.32 g/mol
Exact Mass447.08
IUPAC Nametert-butyl N-[2-[(4-acetamidobenzoyl)amino]-4-bromophenyl]carbamate
SMILESCC(=O)Nc1ccc(C(=O)Nc2cc(Br)ccc2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H22BrN3O4/c1-12(25)22-15-8-5-13(6-9-15)18(26)23-17-11-14(21)7-10-16(17)24-19(27)28-20(2,3)4/h5-11H,1-4H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyLAOCHHVXTGZEIO-UHFFFAOYSA-N
XLogP5.01
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.32
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-5-methylphenyl]carbamate
CID 170985606
tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-5-chlorophenyl]carbamate
CID 170985605
[2-[(4-acetamidobenzoyl)amino]-4-bromophenyl]carbamic acid
CID 67418412
4-acetamidobenzoic acid;tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-5-fluorophenyl]carbamate;tert-butyl N-(2-amino-5-fluorophenyl)carbamate
CID 162113875
2-[(4-acetamidobenzoyl)amino]-5-bromobenzoic acid
CID 5181471
N-(2-acetamido-5-bromophenyl)-4-(trifluoromethylsulfanyl)benzamide
CID 52851677
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 68734535
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
tert-butyl N-[4-[[4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]phenyl]carbamoyl]phenyl]carbamate
CID 67687065
tert-butyl N-[4-[(3-iodophenyl)carbamoyl]phenyl]carbamate
CID 26245474
tert-butyl N-(4-bromo-2-nitrosophenyl)carbamate
CID 147354820
N-(4-bromo-2-methylphenyl)-4-(2,2-dimethylpropanoylamino)benzamide
CID 1370379

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-4-bromophenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-4-bromophenyl]carbamate (CID 67291019) is tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-4-bromophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-4-bromophenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-4-bromophenyl]carbamate is CC(=O)Nc1ccc(C(=O)Nc2cc(Br)ccc2NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-4-bromophenyl]carbamate?
The InChIKey is LAOCHHVXTGZEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O4/c1-12(25)22-15-8-5-13(6-9-15)18(26)23-17-11-14(21)7-10-16(17)24-19(27)28-20(2,3)4/h5-11H,1-4H3,(H,22,25)(H,23,26)(H,24,27).
What are the key properties of tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-4-bromophenyl]carbamate?
tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-4-bromophenyl]carbamate has a molecular weight of 448.32 g/mol, XLogP of 5.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-4-bromophenyl]carbamate is sourced from PubChem (CID 67291019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).