3-[(2-bromophenyl)carbamoylamino]-2-hydroxy-N-phenylbenzamide;1-(2-bromophenyl)-3-(3-cyano-2-hydroxy-4-methylphenyl)urea

C35H28Br2N6O5 — CID 70107453

IUPAC3-[(2-bromophenyl)carbamoylamino]-2-hydroxy-N-phenylbenzamide;1-(2-bromophenyl)-3-(3-cyano-2-hydroxy-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccccc2Br)c(O)c1C#N.O=C(Nc1ccccc1Br)Nc1cccc(C(=O)Nc2ccccc2)c1O
InChIInChI=1S/C20H16BrN3O3.C15H12BrN3O2/c21-15-10-4-5-11-16(15)23-20(27)24-17-12-6-9-14(18(17)25)19(26)22-13-7-2-1-3-8-13;1-9-6-7-13(14(20)10(9)8-17)19-15(21)18-12-5-3-2-4-11(12)16/h1-12,25H,(H,22,26)(H2,23,24,27);2-7,20H,1H3,(H2,18,19,21)
InChIKeyUDGCFDIIUIQUJQ-UHFFFAOYSA-N
MW772.45 g/mol
LogP9.03
Rot. Bonds6

About 3-[(2-bromophenyl)carbamoylamino]-2-hydroxy-N-phenylbenzamide;1-(2-bromophenyl)-3-(3-cyano-2-hydroxy-4-methylphenyl)urea

3-[(2-bromophenyl)carbamoylamino]-2-hydroxy-N-phenylbenzamide;1-(2-bromophenyl)-3-(3-cyano-2-hydroxy-4-methylphenyl)urea (PubChem CID 70107453) has the molecular formula C35H28Br2N6O5 and a molecular weight of 772.45 g/mol. Its IUPAC name is 3-[(2-bromophenyl)carbamoylamino]-2-hydroxy-N-phenylbenzamide;1-(2-bromophenyl)-3-(3-cyano-2-hydroxy-4-methylphenyl)urea.

Molecular Properties

Compound Name3-[(2-bromophenyl)carbamoylamino]-2-hydroxy-N-phenylbenzamide;1-(2-bromophenyl)-3-(3-cyano-2-hydroxy-4-methylphenyl)urea
PubChem CID70107453
Molecular FormulaC35H28Br2N6O5
Molecular Weight772.45 g/mol
Exact Mass770.05
IUPAC Name3-[(2-bromophenyl)carbamoylamino]-2-hydroxy-N-phenylbenzamide;1-(2-bromophenyl)-3-(3-cyano-2-hydroxy-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccccc2Br)c(O)c1C#N.O=C(Nc1ccccc1Br)Nc1cccc(C(=O)Nc2ccccc2)c1O
InChIInChI=1S/C20H16BrN3O3.C15H12BrN3O2/c21-15-10-4-5-11-16(15)23-20(27)24-17-12-6-9-14(18(17)25)19(26)22-13-7-2-1-3-8-13;1-9-6-7-13(14(20)10(9)8-17)19-15(21)18-12-5-3-2-4-11(12)16/h1-12,25H,(H,22,26)(H2,23,24,27);2-7,20H,1H3,(H2,18,19,21)
InChIKeyUDGCFDIIUIQUJQ-UHFFFAOYSA-N
XLogP9.03
TPSA175.61 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.45
LogP ≤ 59.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-[(2-bromophenyl)carbamoylamino]-2-hydroxybenzamide
CID 10383212
N-phenyl-2-[[2-(phenylcarbamoyl)phenyl]carbamoylamino]benzamide
CID 139684594
1-(2-bromophenyl)-3-(3-chloro-4-cyano-2-hydroxyphenyl)urea
CID 11245544
3-amino-N-(2-cyano-3-methylphenyl)-2-hydroxybenzamide
CID 107802431
2-bromo-N-(2-cyano-3-methylphenyl)-3-fluorobenzamide
CID 107799208
3-amino-N-(2-bromophenyl)-2-hydroxybenzamide
CID 113386337
3-[(3-cyanophenyl)carbamoylamino]-4-methyl-N-phenylbenzamide
CID 141480879
N-(2-cyano-3-methylphenyl)-3-hydroxy-2-methylbenzamide
CID 107799224
1-(2-bromophenyl)-3-[2-[(2-bromophenyl)carbamoylamino]-3-methylphenyl]urea
CID 23819618
2-bromo-N-[4-(3-cyanoanilino)phenyl]benzamide
CID 112989936
1-(2-bromo-4-methylphenyl)-3-(3-cyanophenyl)urea
CID 43132948
2,4-dibromo-N-(2-cyano-3-methylphenyl)benzamide
CID 103886633

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)carbamoylamino]-2-hydroxy-N-phenylbenzamide;1-(2-bromophenyl)-3-(3-cyano-2-hydroxy-4-methylphenyl)urea?
The IUPAC name of 3-[(2-bromophenyl)carbamoylamino]-2-hydroxy-N-phenylbenzamide;1-(2-bromophenyl)-3-(3-cyano-2-hydroxy-4-methylphenyl)urea (CID 70107453) is 3-[(2-bromophenyl)carbamoylamino]-2-hydroxy-N-phenylbenzamide;1-(2-bromophenyl)-3-(3-cyano-2-hydroxy-4-methylphenyl)urea.
What is the SMILES notation for 3-[(2-bromophenyl)carbamoylamino]-2-hydroxy-N-phenylbenzamide;1-(2-bromophenyl)-3-(3-cyano-2-hydroxy-4-methylphenyl)urea?
The canonical SMILES for 3-[(2-bromophenyl)carbamoylamino]-2-hydroxy-N-phenylbenzamide;1-(2-bromophenyl)-3-(3-cyano-2-hydroxy-4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2ccccc2Br)c(O)c1C#N.O=C(Nc1ccccc1Br)Nc1cccc(C(=O)Nc2ccccc2)c1O.
What is the InChIKey of 3-[(2-bromophenyl)carbamoylamino]-2-hydroxy-N-phenylbenzamide;1-(2-bromophenyl)-3-(3-cyano-2-hydroxy-4-methylphenyl)urea?
The InChIKey is UDGCFDIIUIQUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O3.C15H12BrN3O2/c21-15-10-4-5-11-16(15)23-20(27)24-17-12-6-9-14(18(17)25)19(26)22-13-7-2-1-3-8-13;1-9-6-7-13(14(20)10(9)8-17)19-15(21)18-12-5-3-2-4-11(12)16/h1-12,25H,(H,22,26)(H2,23,24,27);2-7,20H,1H3,(H2,18,19,21).
What are the key properties of 3-[(2-bromophenyl)carbamoylamino]-2-hydroxy-N-phenylbenzamide;1-(2-bromophenyl)-3-(3-cyano-2-hydroxy-4-methylphenyl)urea?
3-[(2-bromophenyl)carbamoylamino]-2-hydroxy-N-phenylbenzamide;1-(2-bromophenyl)-3-(3-cyano-2-hydroxy-4-methylphenyl)urea has a molecular weight of 772.45 g/mol, XLogP of 9.03, 6 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)carbamoylamino]-2-hydroxy-N-phenylbenzamide;1-(2-bromophenyl)-3-(3-cyano-2-hydroxy-4-methylphenyl)urea is sourced from PubChem (CID 70107453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).