N-[4-[[(3-bromo-4-ethoxybenzoyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide

C27H28BrN3O4 — CID 17073921

IUPACN-[4-[[(3-bromo-4-ethoxybenzoyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide
SMILESCCOc1ccc(C(=O)NNC(=O)c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1Br
InChIInChI=1S/C27H28BrN3O4/c1-5-35-23-15-10-19(16-22(23)28)26(34)31-30-25(33)18-8-13-21(14-9-18)29-24(32)17-6-11-20(12-7-17)27(2,3)4/h6-16H,5H2,1-4H3,(H,29,32)(H,30,33)(H,31,34)
InChIKeyAPZIUVSVRNXICY-UHFFFAOYSA-N
MW538.44 g/mol
LogP5.47
Rot. Bonds6

About N-[4-[[(3-bromo-4-ethoxybenzoyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide

N-[4-[[(3-bromo-4-ethoxybenzoyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide (PubChem CID 17073921) has the molecular formula C27H28BrN3O4 and a molecular weight of 538.44 g/mol. Its IUPAC name is N-[4-[[(3-bromo-4-ethoxybenzoyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[4-[[(3-bromo-4-ethoxybenzoyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide
PubChem CID17073921
Molecular FormulaC27H28BrN3O4
Molecular Weight538.44 g/mol
Exact Mass537.13
IUPAC NameN-[4-[[(3-bromo-4-ethoxybenzoyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide
SMILESCCOc1ccc(C(=O)NNC(=O)c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1Br
InChIInChI=1S/C27H28BrN3O4/c1-5-35-23-15-10-19(16-22(23)28)26(34)31-30-25(33)18-8-13-21(14-9-18)29-24(32)17-6-11-20(12-7-17)27(2,3)4/h6-16H,5H2,1-4H3,(H,29,32)(H,30,33)(H,31,34)
InChIKeyAPZIUVSVRNXICY-UHFFFAOYSA-N
XLogP5.47
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.44
LogP ≤ 55.47
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-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide
CID 17356679
N-(4-benzamidophenyl)-3-bromo-4-ethoxybenzamide
CID 1095399
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-chloro-4-ethoxybenzamide
CID 15991907
N-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide
CID 5120298
3-bromo-4-ethoxy-N'-(4-methylbenzoyl)benzohydrazide
CID 17073866
3-bromo-4-ethoxy-N-(4-propoxyphenyl)benzamide
CID 17073835
N-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]-3-methylbenzamide
CID 17350309
N-[4-[(3-bromo-4-ethoxybenzoyl)amino]phenyl]thiophene-2-carboxamide
CID 1341426
3-bromo-4-butoxy-N-[4-(tert-butylcarbamoyl)phenyl]benzamide
CID 17199544
3-bromo-4-ethoxy-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]benzamide
CID 17073820
3-bromo-N-[4-(tert-butylcarbamoyl)phenyl]-4-(2-methoxyethoxy)benzamide
CID 17199567
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-4-tert-butylbenzohydrazide
CID 4922414

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3-bromo-4-ethoxybenzoyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide?
The IUPAC name of N-[4-[[(3-bromo-4-ethoxybenzoyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide (CID 17073921) is N-[4-[[(3-bromo-4-ethoxybenzoyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[4-[[(3-bromo-4-ethoxybenzoyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[4-[[(3-bromo-4-ethoxybenzoyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide is CCOc1ccc(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-ethoxybenzoyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide?
The InChIKey is APZIUVSVRNXICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN3O4/c1-5-35-23-15-10-19(16-22(23)28)26(34)31-30-25(33)18-8-13-21(14-9-18)29-24(32)17-6-11-20(12-7-17)27(2,3)4/h6-16H,5H2,1-4H3,(H,29,32)(H,30,33)(H,31,34).
What are the key properties of N-[4-[[(3-bromo-4-ethoxybenzoyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide?
N-[4-[[(3-bromo-4-ethoxybenzoyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide has a molecular weight of 538.44 g/mol, XLogP of 5.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3-bromo-4-ethoxybenzoyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 17073921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).