tert-butyl N-[4-[1-(2-bromophenyl)ethylamino]-4-oxobutyl]carbamate

C17H25BrN2O3 — CID 51217500

IUPACtert-butyl N-[4-[1-(2-bromophenyl)ethylamino]-4-oxobutyl]carbamate
SMILESCC(NC(=O)CCCNC(=O)OC(C)(C)C)c1ccccc1Br
InChIInChI=1S/C17H25BrN2O3/c1-12(13-8-5-6-9-14(13)18)20-15(21)10-7-11-19-16(22)23-17(2,3)4/h5-6,8-9,12H,7,10-11H2,1-4H3,(H,19,22)(H,20,21)
InChIKeyGIRWNZWHHCGMKK-UHFFFAOYSA-N
MW385.30 g/mol
LogP3.93
Rot. Bonds6

About tert-butyl N-[4-[1-(2-bromophenyl)ethylamino]-4-oxobutyl]carbamate

tert-butyl N-[4-[1-(2-bromophenyl)ethylamino]-4-oxobutyl]carbamate (PubChem CID 51217500) has the molecular formula C17H25BrN2O3 and a molecular weight of 385.30 g/mol. Its IUPAC name is tert-butyl N-[4-[1-(2-bromophenyl)ethylamino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-(2-bromophenyl)ethylamino]-4-oxobutyl]carbamate
PubChem CID51217500
Molecular FormulaC17H25BrN2O3
Molecular Weight385.30 g/mol
Exact Mass384.10
IUPAC Nametert-butyl N-[4-[1-(2-bromophenyl)ethylamino]-4-oxobutyl]carbamate
SMILESCC(NC(=O)CCCNC(=O)OC(C)(C)C)c1ccccc1Br
InChIInChI=1S/C17H25BrN2O3/c1-12(13-8-5-6-9-14(13)18)20-15(21)10-7-11-19-16(22)23-17(2,3)4/h5-6,8-9,12H,7,10-11H2,1-4H3,(H,19,22)(H,20,21)
InChIKeyGIRWNZWHHCGMKK-UHFFFAOYSA-N
XLogP3.93
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-bromophenyl)ethyl]-4-hydroxybutanamide
CID 79204955
tert-butyl N-[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]propyl]carbamate
CID 103390521
N-[4-[1-(2-bromophenyl)ethylamino]-4-oxobutyl]furan-2-carboxamide
CID 51181201
7-amino-N-[(1S)-1-(2-bromophenyl)ethyl]heptanamide
CID 81396989
N-[1-(2-bromophenyl)ethyl]-4-hydroxypentanamide
CID 79205047
tert-butyl N-[4-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-4-oxobutyl]carbamate
CID 9187263
6-amino-N-[(1R)-1-(2-bromophenyl)ethyl]-4,4-dimethylhexanamide
CID 81383775
4-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 81379321
tert-butyl N-[4-oxo-4-[[(2S)-2-phenylpropyl]amino]butyl]carbamate
CID 9427328
tert-butyl N-[4-(butan-2-ylamino)-4-oxobutyl]carbamate
CID 24688510
tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499
tert-butyl N-[(1R)-1-(2-bromophenyl)-2-hydroxyethyl]carbamate
CID 151826390

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-(2-bromophenyl)ethylamino]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-(2-bromophenyl)ethylamino]-4-oxobutyl]carbamate (CID 51217500) is tert-butyl N-[4-[1-(2-bromophenyl)ethylamino]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-(2-bromophenyl)ethylamino]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-(2-bromophenyl)ethylamino]-4-oxobutyl]carbamate is CC(NC(=O)CCCNC(=O)OC(C)(C)C)c1ccccc1Br.
What is the InChIKey of tert-butyl N-[4-[1-(2-bromophenyl)ethylamino]-4-oxobutyl]carbamate?
The InChIKey is GIRWNZWHHCGMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O3/c1-12(13-8-5-6-9-14(13)18)20-15(21)10-7-11-19-16(22)23-17(2,3)4/h5-6,8-9,12H,7,10-11H2,1-4H3,(H,19,22)(H,20,21).
What are the key properties of tert-butyl N-[4-[1-(2-bromophenyl)ethylamino]-4-oxobutyl]carbamate?
tert-butyl N-[4-[1-(2-bromophenyl)ethylamino]-4-oxobutyl]carbamate has a molecular weight of 385.30 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-(2-bromophenyl)ethylamino]-4-oxobutyl]carbamate is sourced from PubChem (CID 51217500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).