tert-butyl N-[3-[2-[(2-bromobenzoyl)amino]ethylamino]-3-oxopropyl]carbamate

C17H24BrN3O4 — CID 108537195

IUPACtert-butyl N-[3-[2-[(2-bromobenzoyl)amino]ethylamino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCCNC(=O)c1ccccc1Br
InChIInChI=1S/C17H24BrN3O4/c1-17(2,3)25-16(24)21-9-8-14(22)19-10-11-20-15(23)12-6-4-5-7-13(12)18/h4-7H,8-11H2,1-3H3,(H,19,22)(H,20,23)(H,21,24)
InChIKeyNBRAXPNHHYAYNP-UHFFFAOYSA-N
MW414.30 g/mol
LogP2.21
Rot. Bonds7

About tert-butyl N-[3-[2-[(2-bromobenzoyl)amino]ethylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[2-[(2-bromobenzoyl)amino]ethylamino]-3-oxopropyl]carbamate (PubChem CID 108537195) has the molecular formula C17H24BrN3O4 and a molecular weight of 414.30 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[(2-bromobenzoyl)amino]ethylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[(2-bromobenzoyl)amino]ethylamino]-3-oxopropyl]carbamate
PubChem CID108537195
Molecular FormulaC17H24BrN3O4
Molecular Weight414.30 g/mol
Exact Mass413.10
IUPAC Nametert-butyl N-[3-[2-[(2-bromobenzoyl)amino]ethylamino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCCNC(=O)c1ccccc1Br
InChIInChI=1S/C17H24BrN3O4/c1-17(2,3)25-16(24)21-9-8-14(22)19-10-11-20-15(23)12-6-4-5-7-13(12)18/h4-7H,8-11H2,1-3H3,(H,19,22)(H,20,23)(H,21,24)
InChIKeyNBRAXPNHHYAYNP-UHFFFAOYSA-N
XLogP2.21
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-oxo-3-[3-[(2-sulfanylbenzoyl)amino]propylamino]propyl]carbamate
CID 108921617
2-bromo-N-[2-(butanoylamino)ethyl]benzamide
CID 108571199
tert-butyl N-[3-oxo-3-[3-[[2-(trifluoromethyl)benzoyl]amino]propylamino]propyl]carbamate
CID 108921622
2-bromo-N-[2-(3,3-dimethylbutanoylamino)ethyl]benzamide
CID 108571210
tert-butyl N-[2-[(2-hydroxybenzoyl)amino]ethyl]carbamate
CID 47456092
tert-butyl N-[3-[2-[[2-(4-bromophenyl)acetyl]amino]ethylamino]-3-oxopropyl]carbamate
CID 108919137
tert-butyl N-[3-(3-benzamidopropylamino)-3-oxopropyl]carbamate
CID 108921630
tert-butyl N-[2-[[2-(2-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 89494811
2-bromo-N-[2-(3-phenylpropanoylamino)ethyl]benzamide
CID 108539128
tert-butyl N-[2-[2-[(2-methylbenzoyl)amino]ethylamino]-2-oxoethyl]carbamate
CID 108537173
tert-butyl N-[2-[2-[(2-chlorobenzoyl)amino]ethylamino]-2-oxoethyl]carbamate
CID 108537111
tert-butyl N-[3-[[1-(2-bromobenzoyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108919588

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[(2-bromobenzoyl)amino]ethylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[(2-bromobenzoyl)amino]ethylamino]-3-oxopropyl]carbamate (CID 108537195) is tert-butyl N-[3-[2-[(2-bromobenzoyl)amino]ethylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[(2-bromobenzoyl)amino]ethylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[(2-bromobenzoyl)amino]ethylamino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NCCNC(=O)c1ccccc1Br.
What is the InChIKey of tert-butyl N-[3-[2-[(2-bromobenzoyl)amino]ethylamino]-3-oxopropyl]carbamate?
The InChIKey is NBRAXPNHHYAYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3O4/c1-17(2,3)25-16(24)21-9-8-14(22)19-10-11-20-15(23)12-6-4-5-7-13(12)18/h4-7H,8-11H2,1-3H3,(H,19,22)(H,20,23)(H,21,24).
What are the key properties of tert-butyl N-[3-[2-[(2-bromobenzoyl)amino]ethylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[2-[(2-bromobenzoyl)amino]ethylamino]-3-oxopropyl]carbamate has a molecular weight of 414.30 g/mol, XLogP of 2.21, 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-bromobenzoyl)amino]ethylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108537195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).