N-[4-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide

C23H22BrN3O4 — CID 3379575

IUPACN-[4-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)NNC(=O)c3ccc(Br)o3)cc2)cc1
InChIInChI=1S/C23H22BrN3O4/c1-23(2,3)16-8-4-14(5-9-16)20(28)25-17-10-6-15(7-11-17)21(29)26-27-22(30)18-12-13-19(24)31-18/h4-13H,1-3H3,(H,25,28)(H,26,29)(H,27,30)
InChIKeyJGRIMJWYOSNYJU-UHFFFAOYSA-N
MW484.35 g/mol
LogP4.67
Rot. Bonds4

About N-[4-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide

N-[4-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide (PubChem CID 3379575) has the molecular formula C23H22BrN3O4 and a molecular weight of 484.35 g/mol. Its IUPAC name is N-[4-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[4-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide
PubChem CID3379575
Molecular FormulaC23H22BrN3O4
Molecular Weight484.35 g/mol
Exact Mass483.08
IUPAC NameN-[4-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)NNC(=O)c3ccc(Br)o3)cc2)cc1
InChIInChI=1S/C23H22BrN3O4/c1-23(2,3)16-8-4-14(5-9-16)20(28)25-17-10-6-15(7-11-17)21(29)26-27-22(30)18-12-13-19(24)31-18/h4-13H,1-3H3,(H,25,28)(H,26,29)(H,27,30)
InChIKeyJGRIMJWYOSNYJU-UHFFFAOYSA-N
XLogP4.67
TPSA100.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.35
LogP ≤ 54.67
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-benzamidobenzoyl)amino]carbamothioyl]-5-bromofuran-2-carboxamide
CID 4994706
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-5-bromofuran-2-carboxamide
CID 4503159
5-bromo-N-(4-hydroxyphenyl)furan-2-carboxamide
CID 973213
5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]furan-2-carboxamide
CID 4503366
5-bromo-N-[4-[2-[2-(4-ethoxybenzoyl)hydrazinyl]-2-oxoethyl]phenyl]furan-2-carboxamide
CID 46489816
1-[(5-bromofuran-2-carbonyl)amino]-3-(4-methoxyphenyl)urea
CID 17381934
5-bromo-N-[4-(cyclopropylcarbamoyl)phenyl]furan-2-carboxamide
CID 51299744
5-bromo-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]furan-2-carboxamide
CID 2435744
5-bromo-N-[4-[(E)-N-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide
CID 29055567
5-bromo-N-[4-(bromomethyl)phenyl]furan-2-carboxamide
CID 114310818
ethyl 4-[(5-bromofuran-2-carbonyl)amino]benzoate
CID 703718
5-bromo-N-[4-[(3-methylbenzoyl)amino]phenyl]furan-2-carboxamide
CID 1047401

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide?
The IUPAC name of N-[4-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide (CID 3379575) is N-[4-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[4-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[4-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)NNC(=O)c3ccc(Br)o3)cc2)cc1.
What is the InChIKey of N-[4-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide?
The InChIKey is JGRIMJWYOSNYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O4/c1-23(2,3)16-8-4-14(5-9-16)20(28)25-17-10-6-15(7-11-17)21(29)26-27-22(30)18-12-13-19(24)31-18/h4-13H,1-3H3,(H,25,28)(H,26,29)(H,27,30).
What are the key properties of N-[4-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide?
N-[4-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide has a molecular weight of 484.35 g/mol, XLogP of 4.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 3379575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).