N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide

C28H30BrN3O5 — CID 17356679

IUPACN-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide
SMILESCOCCOc1ccc(C(=O)NNC(=O)c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1Br
InChIInChI=1S/C28H30BrN3O5/c1-28(2,3)21-10-5-18(6-11-21)25(33)30-22-12-7-19(8-13-22)26(34)31-32-27(35)20-9-14-24(23(29)17-20)37-16-15-36-4/h5-14,17H,15-16H2,1-4H3,(H,30,33)(H,31,34)(H,32,35)
InChIKeyJRXRVRVYLIINQI-UHFFFAOYSA-N
MW568.47 g/mol
LogP5.10
Rot. Bonds8

About N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide

N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide (PubChem CID 17356679) has the molecular formula C28H30BrN3O5 and a molecular weight of 568.47 g/mol. Its IUPAC name is N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide
PubChem CID17356679
Molecular FormulaC28H30BrN3O5
Molecular Weight568.47 g/mol
Exact Mass567.14
IUPAC NameN-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide
SMILESCOCCOc1ccc(C(=O)NNC(=O)c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1Br
InChIInChI=1S/C28H30BrN3O5/c1-28(2,3)21-10-5-18(6-11-21)25(33)30-22-12-7-19(8-13-22)26(34)31-32-27(35)20-9-14-24(23(29)17-20)37-16-15-36-4/h5-14,17H,15-16H2,1-4H3,(H,30,33)(H,31,34)(H,32,35)
InChIKeyJRXRVRVYLIINQI-UHFFFAOYSA-N
XLogP5.10
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.47
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[(3-bromo-4-ethoxybenzoyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide
CID 17073921
3-bromo-N-[4-(tert-butylcarbamoyl)phenyl]-4-(2-methoxyethoxy)benzamide
CID 17199567
3-bromo-N-[4-[[4-[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]phenyl]methyl]phenyl]-4-(2-methoxyethoxy)benzamide
CID 17357137
3-bromo-N'-(4-methoxybenzoyl)-4-(2-methoxyethoxy)benzohydrazide
CID 17356623
N-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide
CID 5120298
N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 17356671
N-(3-benzamidophenyl)-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17234914
3-bromo-4-(2-methoxyethoxy)-N-[4-[(2-methylbenzoyl)amino]phenyl]benzamide
CID 17251662
3-bromo-4-butoxy-N-[4-(tert-butylcarbamoyl)phenyl]benzamide
CID 17199544
3-bromo-4-(2-methoxyethoxy)-N-[4-(2-methylpropoxy)phenyl]benzamide
CID 17356436
3-bromo-N-[3-(tert-butylcarbamoyl)phenyl]-4-(2-methoxyethoxy)benzamide
CID 28639507
3-bromo-4-(2-methoxyethoxy)-N-[2-(phenylcarbamoyl)phenyl]benzamide
CID 17356314

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide?
The IUPAC name of N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide (CID 17356679) is N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide is COCCOc1ccc(C(=O)NNC(=O)c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1Br.
What is the InChIKey of N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide?
The InChIKey is JRXRVRVYLIINQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrN3O5/c1-28(2,3)21-10-5-18(6-11-21)25(33)30-22-12-7-19(8-13-22)26(34)31-32-27(35)20-9-14-24(23(29)17-20)37-16-15-36-4/h5-14,17H,15-16H2,1-4H3,(H,30,33)(H,31,34)(H,32,35).
What are the key properties of N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide?
N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide has a molecular weight of 568.47 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 17356679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).