N-[4-[[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide

C25H22BrN3O4 — CID 4960820

IUPACN-[4-[[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide
SMILESO=C(COc1ccc(-c2ccccc2)cc1Br)NNC(=O)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C25H22BrN3O4/c26-21-14-19(16-4-2-1-3-5-16)10-13-22(21)33-15-23(30)28-29-25(32)18-8-11-20(12-9-18)27-24(31)17-6-7-17/h1-5,8-14,17H,6-7,15H2,(H,27,31)(H,28,30)(H,29,32)
InChIKeyUOUXTYXKIUGKNR-UHFFFAOYSA-N
MW508.37 g/mol
LogP4.30
Rot. Bonds7

About N-[4-[[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide

N-[4-[[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide (PubChem CID 4960820) has the molecular formula C25H22BrN3O4 and a molecular weight of 508.37 g/mol. Its IUPAC name is N-[4-[[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide
PubChem CID4960820
Molecular FormulaC25H22BrN3O4
Molecular Weight508.37 g/mol
Exact Mass507.08
IUPAC NameN-[4-[[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide
SMILESO=C(COc1ccc(-c2ccccc2)cc1Br)NNC(=O)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C25H22BrN3O4/c26-21-14-19(16-4-2-1-3-5-16)10-13-22(21)33-15-23(30)28-29-25(32)18-8-11-20(12-9-18)27-24(31)17-6-7-17/h1-5,8-14,17H,6-7,15H2,(H,27,31)(H,28,30)(H,29,32)
InChIKeyUOUXTYXKIUGKNR-UHFFFAOYSA-N
XLogP4.30
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.37
LogP ≤ 54.30
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-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 4508218
N-[4-[[(4-phenylbenzoyl)amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 4507519
N-[4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 4508209
N-[4-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]phenyl]benzamide
CID 17235437
N-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 17350317
N'-[2-(2-bromo-4-phenylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 4960799
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-4-phenylbenzohydrazide
CID 4922284
N-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 17096567
N-[4-[[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 3255654
2-(2-bromo-4-phenylphenoxy)-N-(4-chlorophenyl)acetamide
CID 4960591
N-[4-[[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 4504416
2-(2-bromo-4-phenylphenoxy)-N-[4-(morpholine-4-carbonyl)phenyl]acetamide
CID 17194781

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide (CID 4960820) is N-[4-[[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide is O=C(COc1ccc(-c2ccccc2)cc1Br)NNC(=O)c1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of N-[4-[[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide?
The InChIKey is UOUXTYXKIUGKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O4/c26-21-14-19(16-4-2-1-3-5-16)10-13-22(21)33-15-23(30)28-29-25(32)18-8-11-20(12-9-18)27-24(31)17-6-7-17/h1-5,8-14,17H,6-7,15H2,(H,27,31)(H,28,30)(H,29,32).
What are the key properties of N-[4-[[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide?
N-[4-[[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide has a molecular weight of 508.37 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 4960820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).