tert-butyl N-[2-[[4-[[4-(3-bromopropoxy)phenyl]diazenyl]benzoyl]amino]ethyl]carbamate

C23H29BrN4O4 — CID 44606146

IUPACtert-butyl N-[2-[[4-[[4-(3-bromopropoxy)phenyl]diazenyl]benzoyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)c1ccc(/N=N/c2ccc(OCCCBr)cc2)cc1
InChIInChI=1S/C23H29BrN4O4/c1-23(2,3)32-22(30)26-15-14-25-21(29)17-5-7-18(8-6-17)27-28-19-9-11-20(12-10-19)31-16-4-13-24/h5-12H,4,13-16H2,1-3H3,(H,25,29)(H,26,30)/b28-27+
InChIKeyRQKKOCBGNHQDNY-BYYHNAKLSA-N
MW505.41 g/mol
LogP5.52
Rot. Bonds10

About tert-butyl N-[2-[[4-[[4-(3-bromopropoxy)phenyl]diazenyl]benzoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[4-[[4-(3-bromopropoxy)phenyl]diazenyl]benzoyl]amino]ethyl]carbamate (PubChem CID 44606146) has the molecular formula C23H29BrN4O4 and a molecular weight of 505.41 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[[4-(3-bromopropoxy)phenyl]diazenyl]benzoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[[4-(3-bromopropoxy)phenyl]diazenyl]benzoyl]amino]ethyl]carbamate
PubChem CID44606146
Molecular FormulaC23H29BrN4O4
Molecular Weight505.41 g/mol
Exact Mass504.14
IUPAC Nametert-butyl N-[2-[[4-[[4-(3-bromopropoxy)phenyl]diazenyl]benzoyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)c1ccc(/N=N/c2ccc(OCCCBr)cc2)cc1
InChIInChI=1S/C23H29BrN4O4/c1-23(2,3)32-22(30)26-15-14-25-21(29)17-5-7-18(8-6-17)27-28-19-9-11-20(12-10-19)31-16-4-13-24/h5-12H,4,13-16H2,1-3H3,(H,25,29)(H,26,30)/b28-27+
InChIKeyRQKKOCBGNHQDNY-BYYHNAKLSA-N
XLogP5.52
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.41
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[(4-methoxybenzoyl)amino]ethyl]carbamate
CID 71505026
tert-butyl N-[2-[(4-phenoxybenzoyl)amino]ethyl]carbamate
CID 16735191
methyl 4-[[4-(5-bromopentoxy)phenyl]diazenyl]benzoate
CID 139041792
tert-butyl N-[amino-[4-(3-bromopropoxy)phenyl]methylidene]carbamate
CID 165083505
N-[2-(2-aminoethylamino)ethyl]-4-[(4-octoxyphenyl)diazenyl]benzamide
CID 101128117
tert-butyl N-[4-(6-bromohexoxy)phenyl]carbamate
CID 175668643
4-(3-bromopropoxy)-N-methylbenzamide
CID 82110408
tert-butyl N-[3-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]propyl]carbamate
CID 167437352
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
tert-butyl N-[3-[(4-hydroxybenzoyl)amino]propyl]carbamate
CID 118973665
tert-butyl N-[3-(4-aminophenoxy)propyl]carbamate;tert-butyl N-[3-(4-thionitrosophenoxy)propyl]carbamate
CID 160781201
tert-butyl N-[4-(2-phenoxyethylcarbamoyl)phenyl]carbamate
CID 27758271

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[[4-(3-bromopropoxy)phenyl]diazenyl]benzoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[[4-(3-bromopropoxy)phenyl]diazenyl]benzoyl]amino]ethyl]carbamate (CID 44606146) is tert-butyl N-[2-[[4-[[4-(3-bromopropoxy)phenyl]diazenyl]benzoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[[4-(3-bromopropoxy)phenyl]diazenyl]benzoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[[4-(3-bromopropoxy)phenyl]diazenyl]benzoyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)c1ccc(/N=N/c2ccc(OCCCBr)cc2)cc1.
What is the InChIKey of tert-butyl N-[2-[[4-[[4-(3-bromopropoxy)phenyl]diazenyl]benzoyl]amino]ethyl]carbamate?
The InChIKey is RQKKOCBGNHQDNY-BYYHNAKLSA-N. The full InChI is InChI=1S/C23H29BrN4O4/c1-23(2,3)32-22(30)26-15-14-25-21(29)17-5-7-18(8-6-17)27-28-19-9-11-20(12-10-19)31-16-4-13-24/h5-12H,4,13-16H2,1-3H3,(H,25,29)(H,26,30)/b28-27+.
What are the key properties of tert-butyl N-[2-[[4-[[4-(3-bromopropoxy)phenyl]diazenyl]benzoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[4-[[4-(3-bromopropoxy)phenyl]diazenyl]benzoyl]amino]ethyl]carbamate has a molecular weight of 505.41 g/mol, XLogP of 5.52, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[[4-(3-bromopropoxy)phenyl]diazenyl]benzoyl]amino]ethyl]carbamate is sourced from PubChem (CID 44606146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).