N-[4-[[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide

C33H32BrN3O4 — CID 17046423

IUPACN-[4-[[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)NNC(=O)c3cc(Br)ccc3OCCc3ccccc3)cc2)cc1
InChIInChI=1S/C33H32BrN3O4/c1-33(2,3)25-13-9-23(10-14-25)30(38)35-27-16-11-24(12-17-27)31(39)36-37-32(40)28-21-26(34)15-18-29(28)41-20-19-22-7-5-4-6-8-22/h4-18,21H,19-20H2,1-3H3,(H,35,38)(H,36,39)(H,37,40)
InChIKeyYYMNICWJVWMVKO-UHFFFAOYSA-N
MW614.54 g/mol
LogP6.70
Rot. Bonds8

About N-[4-[[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide

N-[4-[[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide (PubChem CID 17046423) has the molecular formula C33H32BrN3O4 and a molecular weight of 614.54 g/mol. Its IUPAC name is N-[4-[[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[4-[[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide
PubChem CID17046423
Molecular FormulaC33H32BrN3O4
Molecular Weight614.54 g/mol
Exact Mass613.16
IUPAC NameN-[4-[[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)NNC(=O)c3cc(Br)ccc3OCCc3ccccc3)cc2)cc1
InChIInChI=1S/C33H32BrN3O4/c1-33(2,3)25-13-9-23(10-14-25)30(38)35-27-16-11-24(12-17-27)31(39)36-37-32(40)28-21-26(34)15-18-29(28)41-20-19-22-7-5-4-6-8-22/h4-18,21H,19-20H2,1-3H3,(H,35,38)(H,36,39)(H,37,40)
InChIKeyYYMNICWJVWMVKO-UHFFFAOYSA-N
XLogP6.70
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.54
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]carbamoyl]phenyl]-3-methylbenzamide
CID 17046394
5-bromo-N-[4-(tert-butylcarbamoyl)phenyl]-2-(2-phenylethoxy)benzamide
CID 17199571
N-[4-[[(5-bromo-2-butoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 17350275
5-bromo-2-butoxy-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]benzamide
CID 17235078
N-(3-benzamidophenyl)-5-bromo-2-(2-phenylethoxy)benzamide
CID 17234918
5-bromo-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-2-(3-methylbutoxy)benzamide
CID 17235080
N-[2-[(4-anilinophenyl)carbamoyl]phenyl]-5-bromo-2-(2-phenylethoxy)benzamide
CID 17046203
5-bromo-N-(4-ethoxyphenyl)-2-(2-phenylethoxy)benzamide
CID 17046073
5-bromo-N'-[4-(3-methylbutoxy)benzoyl]-2-(2-phenylethoxy)benzohydrazide
CID 17046444
5-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 28642968
5-bromo-2-(2-phenylethoxy)-N-(4-propan-2-yloxyphenyl)benzamide
CID 17046227
5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(2-phenylethoxy)benzamide
CID 17204640

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide?
The IUPAC name of N-[4-[[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide (CID 17046423) is N-[4-[[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[4-[[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[4-[[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)NNC(=O)c3cc(Br)ccc3OCCc3ccccc3)cc2)cc1.
What is the InChIKey of N-[4-[[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide?
The InChIKey is YYMNICWJVWMVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32BrN3O4/c1-33(2,3)25-13-9-23(10-14-25)30(38)35-27-16-11-24(12-17-27)31(39)36-37-32(40)28-21-26(34)15-18-29(28)41-20-19-22-7-5-4-6-8-22/h4-18,21H,19-20H2,1-3H3,(H,35,38)(H,36,39)(H,37,40).
What are the key properties of N-[4-[[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide?
N-[4-[[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide has a molecular weight of 614.54 g/mol, XLogP of 6.70, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 17046423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).