tert-butyl N-[2-[4-[[4-(4-bromo-2-chlorophenoxy)butanoylamino]methyl]anilino]-2-oxoethyl]carbamate

C24H29BrClN3O5 — CID 108917622

IUPACtert-butyl N-[2-[4-[[4-(4-bromo-2-chlorophenoxy)butanoylamino]methyl]anilino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccc(CNC(=O)CCCOc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C24H29BrClN3O5/c1-24(2,3)34-23(32)28-15-22(31)29-18-9-6-16(7-10-18)14-27-21(30)5-4-12-33-20-11-8-17(25)13-19(20)26/h6-11,13H,4-5,12,14-15H2,1-3H3,(H,27,30)(H,28,32)(H,29,31)
InChIKeyXYCIWYQKDUTVCM-UHFFFAOYSA-N
MW554.87 g/mol
LogP5.04
Rot. Bonds10

About tert-butyl N-[2-[4-[[4-(4-bromo-2-chlorophenoxy)butanoylamino]methyl]anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[[4-(4-bromo-2-chlorophenoxy)butanoylamino]methyl]anilino]-2-oxoethyl]carbamate (PubChem CID 108917622) has the molecular formula C24H29BrClN3O5 and a molecular weight of 554.87 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[4-(4-bromo-2-chlorophenoxy)butanoylamino]methyl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[4-(4-bromo-2-chlorophenoxy)butanoylamino]methyl]anilino]-2-oxoethyl]carbamate
PubChem CID108917622
Molecular FormulaC24H29BrClN3O5
Molecular Weight554.87 g/mol
Exact Mass553.10
IUPAC Nametert-butyl N-[2-[4-[[4-(4-bromo-2-chlorophenoxy)butanoylamino]methyl]anilino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccc(CNC(=O)CCCOc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C24H29BrClN3O5/c1-24(2,3)34-23(32)28-15-22(31)29-18-9-6-16(7-10-18)14-27-21(30)5-4-12-33-20-11-8-17(25)13-19(20)26/h6-11,13H,4-5,12,14-15H2,1-3H3,(H,27,30)(H,28,32)(H,29,31)
InChIKeyXYCIWYQKDUTVCM-UHFFFAOYSA-N
XLogP5.04
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.87
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[4-[[4-(4-bromo-2-chlorophenoxy)butanoylamino]methyl]anilino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[4-[[3-(4-bromophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917800
tert-butyl N-[2-[4-[4-(4-bromo-2-chlorophenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108916045
tert-butyl N-[3-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]anilino]-3-oxopropyl]carbamate
CID 108920247
methyl N-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]ethyl]carbamate
CID 108572953
tert-butyl N-[2-[3-[4-(2-chlorophenoxy)butanoylamino]anilino]-2-oxoethyl]carbamate
CID 108917155
tert-butyl N-[2-[[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917549
tert-butyl N-[2-[4-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917580
tert-butyl N-[2-[[4-[3-(3,4-dimethoxyphenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917695
tert-butyl N-[2-[4-[[3-(2-methylphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917776
tert-butyl N-[2-[[4-[[2-(3-methylphenyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917759
tert-butyl N-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917493
tert-butyl N-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917028

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[4-(4-bromo-2-chlorophenoxy)butanoylamino]methyl]anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[[4-(4-bromo-2-chlorophenoxy)butanoylamino]methyl]anilino]-2-oxoethyl]carbamate (CID 108917622) is tert-butyl N-[2-[4-[[4-(4-bromo-2-chlorophenoxy)butanoylamino]methyl]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[4-(4-bromo-2-chlorophenoxy)butanoylamino]methyl]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[4-(4-bromo-2-chlorophenoxy)butanoylamino]methyl]anilino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)Nc1ccc(CNC(=O)CCCOc2ccc(Br)cc2Cl)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[[4-(4-bromo-2-chlorophenoxy)butanoylamino]methyl]anilino]-2-oxoethyl]carbamate?
The InChIKey is XYCIWYQKDUTVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrClN3O5/c1-24(2,3)34-23(32)28-15-22(31)29-18-9-6-16(7-10-18)14-27-21(30)5-4-12-33-20-11-8-17(25)13-19(20)26/h6-11,13H,4-5,12,14-15H2,1-3H3,(H,27,30)(H,28,32)(H,29,31).
What are the key properties of tert-butyl N-[2-[4-[[4-(4-bromo-2-chlorophenoxy)butanoylamino]methyl]anilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[[4-(4-bromo-2-chlorophenoxy)butanoylamino]methyl]anilino]-2-oxoethyl]carbamate has a molecular weight of 554.87 g/mol, XLogP of 5.04, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[[4-(4-bromo-2-chlorophenoxy)butanoylamino]methyl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108917622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).