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

C14H20BrN3O3 — CID 108864539

IUPACtert-butyl N-[2-[(2-bromophenyl)carbamoylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)Nc1ccccc1Br
InChIInChI=1S/C14H20BrN3O3/c1-14(2,3)21-13(20)17-9-8-16-12(19)18-11-7-5-4-6-10(11)15/h4-7H,8-9H2,1-3H3,(H,17,20)(H2,16,18,19)
InChIKeyXGNPBZGAXPPQGM-UHFFFAOYSA-N
MW358.24 g/mol
LogP3.10
Rot. Bonds4

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

tert-butyl N-[2-[(2-bromophenyl)carbamoylamino]ethyl]carbamate (PubChem CID 108864539) has the molecular formula C14H20BrN3O3 and a molecular weight of 358.24 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-bromophenyl)carbamoylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-bromophenyl)carbamoylamino]ethyl]carbamate
PubChem CID108864539
Molecular FormulaC14H20BrN3O3
Molecular Weight358.24 g/mol
Exact Mass357.07
IUPAC Nametert-butyl N-[2-[(2-bromophenyl)carbamoylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)Nc1ccccc1Br
InChIInChI=1S/C14H20BrN3O3/c1-14(2,3)21-13(20)17-9-8-16-12(19)18-11-7-5-4-6-10(11)15/h4-7H,8-9H2,1-3H3,(H,17,20)(H2,16,18,19)
InChIKeyXGNPBZGAXPPQGM-UHFFFAOYSA-N
XLogP3.10
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[(2-carbamoylphenyl)carbamoylamino]ethyl]carbamate
CID 108864505
[2-(2-bromoanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8946778
1-(2-bromophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111120348
tert-butyl N-[3-[[2-[3-(2-bromophenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921057
tert-butyl N-[2-[(4-bromo-2-pyridinyl)carbamoylamino]ethyl]carbamate
CID 108864612
tert-butyl N-[3-[2-[(2-bromobenzoyl)amino]ethylamino]-3-oxopropyl]carbamate
CID 108537195
1-(3-aminopropyl)-3-(2-bromophenyl)urea
CID 117235774
1-(2-bromophenyl)-3-[2-(2-methylphenyl)ethyl]urea
CID 52590743
tert-butyl N-[2-(2-phenylpropan-2-ylamino)ethyl]carbamate
CID 10891197
tert-butyl N-[2-[2-(2-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
CID 108864598
1-(2-bromophenyl)-3-(2-hydroxypropyl)urea
CID 117235730
tert-butyl 2-[4-[(2-bromophenyl)carbamoylamino]-3-methylphenyl]acetate
CID 23512004

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2-bromophenyl)carbamoylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2-bromophenyl)carbamoylamino]ethyl]carbamate (CID 108864539) is tert-butyl N-[2-[(2-bromophenyl)carbamoylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2-bromophenyl)carbamoylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2-bromophenyl)carbamoylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)Nc1ccccc1Br.
What is the InChIKey of tert-butyl N-[2-[(2-bromophenyl)carbamoylamino]ethyl]carbamate?
The InChIKey is XGNPBZGAXPPQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O3/c1-14(2,3)21-13(20)17-9-8-16-12(19)18-11-7-5-4-6-10(11)15/h4-7H,8-9H2,1-3H3,(H,17,20)(H2,16,18,19).
What are the key properties of tert-butyl N-[2-[(2-bromophenyl)carbamoylamino]ethyl]carbamate?
tert-butyl N-[2-[(2-bromophenyl)carbamoylamino]ethyl]carbamate has a molecular weight of 358.24 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2-bromophenyl)carbamoylamino]ethyl]carbamate is sourced from PubChem (CID 108864539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).