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

C16H22BrN3O3 — CID 108909019

IUPACtert-butyl N-[2-[[(E)-2-(4-bromophenyl)ethenyl]carbamoylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)N/C=C/c1ccc(Br)cc1
InChIInChI=1S/C16H22BrN3O3/c1-16(2,3)23-15(22)20-11-10-19-14(21)18-9-8-12-4-6-13(17)7-5-12/h4-9H,10-11H2,1-3H3,(H,20,22)(H2,18,19,21)/b9-8+
InChIKeyAUXVDVAVVILDNR-CMDGGOBGSA-N
MW384.27 g/mol
LogP3.24
Rot. Bonds5

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

tert-butyl N-[2-[[(E)-2-(4-bromophenyl)ethenyl]carbamoylamino]ethyl]carbamate (PubChem CID 108909019) has the molecular formula C16H22BrN3O3 and a molecular weight of 384.27 g/mol. Its IUPAC name is tert-butyl N-[2-[[(E)-2-(4-bromophenyl)ethenyl]carbamoylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(E)-2-(4-bromophenyl)ethenyl]carbamoylamino]ethyl]carbamate
PubChem CID108909019
Molecular FormulaC16H22BrN3O3
Molecular Weight384.27 g/mol
Exact Mass383.08
IUPAC Nametert-butyl N-[2-[[(E)-2-(4-bromophenyl)ethenyl]carbamoylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)N/C=C/c1ccc(Br)cc1
InChIInChI=1S/C16H22BrN3O3/c1-16(2,3)23-15(22)20-11-10-19-14(21)18-9-8-12-4-6-13(17)7-5-12/h4-9H,10-11H2,1-3H3,(H,20,22)(H2,18,19,21)/b9-8+
InChIKeyAUXVDVAVVILDNR-CMDGGOBGSA-N
XLogP3.24
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 53.24
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

1-[(E)-2-(4-bromophenyl)ethenyl]-3-(3-hydroxypropyl)urea
CID 108908830
tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate
CID 69234723
tert-butyl N-[2-[[(E)-prop-1-enyl]carbamoylamino]ethyl]carbamate
CID 108909751
1-[(E)-2-(4-bromophenyl)ethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108908849
1-[(E)-2-(4-bromophenyl)ethenyl]-3-(2-hydroxypropyl)urea
CID 108908805
tert-butyl N-[3-[2-[[2-(4-bromophenyl)acetyl]amino]ethylamino]-3-oxopropyl]carbamate
CID 108919137
tert-butyl N-[2-[2-[(4-bromophenyl)carbamoylamino]ethoxy]ethyl]carbamate
CID 165430538
tert-butyl N-[(E,2S)-4-(4-bromophenyl)-1-hydroxybut-3-en-2-yl]carbamate
CID 67156334
1-[(E)-2-(4-bromophenyl)ethenyl]-3-[2-(4-chlorophenyl)ethyl]urea
CID 108908999
1-[(E)-2-(4-bromophenyl)ethenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108908706
1-[(E)-2-(4-bromophenyl)ethenyl]-3-propan-2-ylurea
CID 108908688
methyl N-[(Z)-2-[4-[(Z)-2-(methoxycarbonylamino)ethenyl]phenyl]ethenyl]carbamate
CID 51521239

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(E)-2-(4-bromophenyl)ethenyl]carbamoylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(E)-2-(4-bromophenyl)ethenyl]carbamoylamino]ethyl]carbamate (CID 108909019) is tert-butyl N-[2-[[(E)-2-(4-bromophenyl)ethenyl]carbamoylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(E)-2-(4-bromophenyl)ethenyl]carbamoylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(E)-2-(4-bromophenyl)ethenyl]carbamoylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)N/C=C/c1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[2-[[(E)-2-(4-bromophenyl)ethenyl]carbamoylamino]ethyl]carbamate?
The InChIKey is AUXVDVAVVILDNR-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H22BrN3O3/c1-16(2,3)23-15(22)20-11-10-19-14(21)18-9-8-12-4-6-13(17)7-5-12/h4-9H,10-11H2,1-3H3,(H,20,22)(H2,18,19,21)/b9-8+.
What are the key properties of tert-butyl N-[2-[[(E)-2-(4-bromophenyl)ethenyl]carbamoylamino]ethyl]carbamate?
tert-butyl N-[2-[[(E)-2-(4-bromophenyl)ethenyl]carbamoylamino]ethyl]carbamate has a molecular weight of 384.27 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(E)-2-(4-bromophenyl)ethenyl]carbamoylamino]ethyl]carbamate is sourced from PubChem (CID 108909019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).