tert-butyl N-[2-[2-[(4-bromophenyl)carbamoylamino]ethoxy]ethyl]carbamate

C16H24BrN3O4 — CID 165430538

IUPACtert-butyl N-[2-[2-[(4-bromophenyl)carbamoylamino]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCNC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H24BrN3O4/c1-16(2,3)24-15(22)19-9-11-23-10-8-18-14(21)20-13-6-4-12(17)5-7-13/h4-7H,8-11H2,1-3H3,(H,19,22)(H2,18,20,21)
InChIKeyCGWXIJXGEXLMNY-UHFFFAOYSA-N
MW402.29 g/mol
LogP3.11
Rot. Bonds7

About tert-butyl N-[2-[2-[(4-bromophenyl)carbamoylamino]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[(4-bromophenyl)carbamoylamino]ethoxy]ethyl]carbamate (PubChem CID 165430538) has the molecular formula C16H24BrN3O4 and a molecular weight of 402.29 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[(4-bromophenyl)carbamoylamino]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[(4-bromophenyl)carbamoylamino]ethoxy]ethyl]carbamate
PubChem CID165430538
Molecular FormulaC16H24BrN3O4
Molecular Weight402.29 g/mol
Exact Mass401.10
IUPAC Nametert-butyl N-[2-[2-[(4-bromophenyl)carbamoylamino]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCNC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H24BrN3O4/c1-16(2,3)24-15(22)19-9-11-23-10-8-18-14(21)20-13-6-4-12(17)5-7-13/h4-7H,8-11H2,1-3H3,(H,19,22)(H2,18,20,21)
InChIKeyCGWXIJXGEXLMNY-UHFFFAOYSA-N
XLogP3.11
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 53.11
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-[2-(4-bromoanilino)ethyl]carbamate
CID 69234723
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
tert-butyl N-[2-[2-[2-[2-[(5-bromo-2-pyridinyl)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 177054913
1-(4-bromophenyl)-3-(2-methoxyethoxymethyl)urea
CID 108894240
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (E)-3-(4-acetamidophenyl)prop-2-enoate
CID 155475619
tert-butyl N-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethyl]carbamate
CID 11046862
tert-butyl N-[2-[[(E)-2-(4-bromophenyl)ethenyl]carbamoylamino]ethyl]carbamate
CID 108909019
tert-butyl N-[2-[(4-bromo-2-pyridinyl)carbamoylamino]ethyl]carbamate
CID 108864612
tert-butyl N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]carbamate
CID 157037033
tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
CID 159460097
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 126480541
4-bromoaniline;tert-butyl N-(4-bromophenyl)carbamate
CID 158972622

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[(4-bromophenyl)carbamoylamino]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[(4-bromophenyl)carbamoylamino]ethoxy]ethyl]carbamate (CID 165430538) is tert-butyl N-[2-[2-[(4-bromophenyl)carbamoylamino]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[(4-bromophenyl)carbamoylamino]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[(4-bromophenyl)carbamoylamino]ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOCCNC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[2-[2-[(4-bromophenyl)carbamoylamino]ethoxy]ethyl]carbamate?
The InChIKey is CGWXIJXGEXLMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O4/c1-16(2,3)24-15(22)19-9-11-23-10-8-18-14(21)20-13-6-4-12(17)5-7-13/h4-7H,8-11H2,1-3H3,(H,19,22)(H2,18,20,21).
What are the key properties of tert-butyl N-[2-[2-[(4-bromophenyl)carbamoylamino]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[(4-bromophenyl)carbamoylamino]ethoxy]ethyl]carbamate has a molecular weight of 402.29 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[(4-bromophenyl)carbamoylamino]ethoxy]ethyl]carbamate is sourced from PubChem (CID 165430538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).