[2-[[(2-bromobenzoyl)-(3,3-dimethylbutan-2-yl)amino]-ethylcarbamoyl]phenyl]urea

C23H29BrN4O3 — CID 139709663

IUPAC[2-[[(2-bromobenzoyl)-(3,3-dimethylbutan-2-yl)amino]-ethylcarbamoyl]phenyl]urea
SMILESCCN(C(=O)c1ccccc1NC(N)=O)N(C(=O)c1ccccc1Br)C(C)C(C)(C)C
InChIInChI=1S/C23H29BrN4O3/c1-6-27(20(29)17-12-8-10-14-19(17)26-22(25)31)28(15(2)23(3,4)5)21(30)16-11-7-9-13-18(16)24/h7-15H,6H2,1-5H3,(H3,25,26,31)
InChIKeyQBNVMCRBLAUFGI-UHFFFAOYSA-N
MW489.41 g/mol
LogP4.89
Rot. Bonds5

About [2-[[(2-bromobenzoyl)-(3,3-dimethylbutan-2-yl)amino]-ethylcarbamoyl]phenyl]urea

[2-[[(2-bromobenzoyl)-(3,3-dimethylbutan-2-yl)amino]-ethylcarbamoyl]phenyl]urea (PubChem CID 139709663) has the molecular formula C23H29BrN4O3 and a molecular weight of 489.41 g/mol. Its IUPAC name is [2-[[(2-bromobenzoyl)-(3,3-dimethylbutan-2-yl)amino]-ethylcarbamoyl]phenyl]urea.

Molecular Properties

Compound Name[2-[[(2-bromobenzoyl)-(3,3-dimethylbutan-2-yl)amino]-ethylcarbamoyl]phenyl]urea
PubChem CID139709663
Molecular FormulaC23H29BrN4O3
Molecular Weight489.41 g/mol
Exact Mass488.14
IUPAC Name[2-[[(2-bromobenzoyl)-(3,3-dimethylbutan-2-yl)amino]-ethylcarbamoyl]phenyl]urea
SMILESCCN(C(=O)c1ccccc1NC(N)=O)N(C(=O)c1ccccc1Br)C(C)C(C)(C)C
InChIInChI=1S/C23H29BrN4O3/c1-6-27(20(29)17-12-8-10-14-19(17)26-22(25)31)28(15(2)23(3,4)5)21(30)16-11-7-9-13-18(16)24/h7-15H,6H2,1-5H3,(H3,25,26,31)
InChIKeyQBNVMCRBLAUFGI-UHFFFAOYSA-N
XLogP4.89
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.41
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(2-bromobenzoyl)-(3,3-dimethylbutan-2-yl)amino]-ethylcarbamoyl]phenyl]urea
CID 19752741
1-(2-bromophenyl)-3-[3,3-dimethylbutan-2-yl(methyl)amino]propan-1-one
CID 62630201
[2-(2-methylbutan-2-yl)phenyl]urea
CID 155115241
N-(2-amino-2-oxoethyl)-2-bromo-N-ethylbenzamide
CID 103102660
2-bromo-N-ethyl-N-methylbenzamide
CID 43243486
2-[(2-bromobenzoyl)amino]-N-(3-methylbutan-2-yl)benzamide
CID 78791630
2-bromo-N-[2-(dimethylamino)propyl]benzamide
CID 60748459
2-[[(2-bromobenzoyl)amino]methyl]-3-methylbutanoic acid
CID 65219903
2-[(2-bromobenzoyl)amino]-N-(1-phenylethyl)benzamide
CID 4935078
2-bromo-N-[2-[(1S)-1-hydroxypropyl]phenyl]benzamide
CID 7337857
2-bromo-N-tert-butyl-N-methylbenzamide
CID 4597758
2-bromo-N-(2-methylbutan-2-yl)benzamide
CID 24700588

Frequently Asked Questions

What is the IUPAC name of [2-[[(2-bromobenzoyl)-(3,3-dimethylbutan-2-yl)amino]-ethylcarbamoyl]phenyl]urea?
The IUPAC name of [2-[[(2-bromobenzoyl)-(3,3-dimethylbutan-2-yl)amino]-ethylcarbamoyl]phenyl]urea (CID 139709663) is [2-[[(2-bromobenzoyl)-(3,3-dimethylbutan-2-yl)amino]-ethylcarbamoyl]phenyl]urea.
What is the SMILES notation for [2-[[(2-bromobenzoyl)-(3,3-dimethylbutan-2-yl)amino]-ethylcarbamoyl]phenyl]urea?
The canonical SMILES for [2-[[(2-bromobenzoyl)-(3,3-dimethylbutan-2-yl)amino]-ethylcarbamoyl]phenyl]urea is CCN(C(=O)c1ccccc1NC(N)=O)N(C(=O)c1ccccc1Br)C(C)C(C)(C)C.
What is the InChIKey of [2-[[(2-bromobenzoyl)-(3,3-dimethylbutan-2-yl)amino]-ethylcarbamoyl]phenyl]urea?
The InChIKey is QBNVMCRBLAUFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN4O3/c1-6-27(20(29)17-12-8-10-14-19(17)26-22(25)31)28(15(2)23(3,4)5)21(30)16-11-7-9-13-18(16)24/h7-15H,6H2,1-5H3,(H3,25,26,31).
What are the key properties of [2-[[(2-bromobenzoyl)-(3,3-dimethylbutan-2-yl)amino]-ethylcarbamoyl]phenyl]urea?
[2-[[(2-bromobenzoyl)-(3,3-dimethylbutan-2-yl)amino]-ethylcarbamoyl]phenyl]urea has a molecular weight of 489.41 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2-bromobenzoyl)-(3,3-dimethylbutan-2-yl)amino]-ethylcarbamoyl]phenyl]urea is sourced from PubChem (CID 139709663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).