tert-butyl N-[3-[[3-[(4-bromobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate

C22H26BrN3O4 — CID 108921201

IUPACtert-butyl N-[3-[[3-[(4-bromobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCc1cccc(NC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C22H26BrN3O4/c1-22(2,3)30-21(29)24-12-11-19(27)25-14-15-5-4-6-18(13-15)26-20(28)16-7-9-17(23)10-8-16/h4-10,13H,11-12,14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)
InChIKeyWMIZOZCXPFIVGB-UHFFFAOYSA-N
MW476.37 g/mol
LogP4.23
Rot. Bonds7

About tert-butyl N-[3-[[3-[(4-bromobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[3-[(4-bromobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate (PubChem CID 108921201) has the molecular formula C22H26BrN3O4 and a molecular weight of 476.37 g/mol. Its IUPAC name is tert-butyl N-[3-[[3-[(4-bromobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[3-[(4-bromobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
PubChem CID108921201
Molecular FormulaC22H26BrN3O4
Molecular Weight476.37 g/mol
Exact Mass475.11
IUPAC Nametert-butyl N-[3-[[3-[(4-bromobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCc1cccc(NC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C22H26BrN3O4/c1-22(2,3)30-21(29)24-12-11-19(27)25-14-15-5-4-6-18(13-15)26-20(28)16-7-9-17(23)10-8-16/h4-10,13H,11-12,14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)
InChIKeyWMIZOZCXPFIVGB-UHFFFAOYSA-N
XLogP4.23
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 ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[[3-[(3,4-dimethylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921378
tert-butyl N-[3-[[3-[[4-(methanesulfonamido)benzoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921247
tert-butyl N-[3-[[3-[(3-hydroxybenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921392
tert-butyl N-[3-[[3-[[2-(2-methoxyethoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921382
tert-butyl N-[3-[[3-[(2-iodobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921195
tert-butyl N-[2-[3-[(4-bromobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917109
tert-butyl N-[3-[3-[[[2-(3-methylphenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921418
tert-butyl N-[3-oxo-3-[[3-(3-phenylpropanoylamino)phenyl]methylamino]propyl]carbamate
CID 108921325
tert-butyl N-[3-[[3-[(2,5-dichlorobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921309
tert-butyl N-[3-[3-[[(2-methoxyacetyl)amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921371
tert-butyl N-[3-[[3-[(2-cyclopentylacetyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921459
tert-butyl N-[3-oxo-3-[3-[[(4-pyrrol-1-ylbenzoyl)amino]methyl]anilino]propyl]carbamate
CID 108921314

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[3-[(4-bromobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[3-[(4-bromobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate (CID 108921201) is tert-butyl N-[3-[[3-[(4-bromobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[3-[(4-bromobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[3-[(4-bromobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NCc1cccc(NC(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of tert-butyl N-[3-[[3-[(4-bromobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate?
The InChIKey is WMIZOZCXPFIVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O4/c1-22(2,3)30-21(29)24-12-11-19(27)25-14-15-5-4-6-18(13-15)26-20(28)16-7-9-17(23)10-8-16/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-[[3-[(4-bromobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[3-[(4-bromobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate has a molecular weight of 476.37 g/mol, XLogP of 4.23, 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-[[3-[(4-bromobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108921201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).