N-[4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide

C19H17Br2N3O4 — CID 4508218

IUPACN-[4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide
SMILESO=C(COc1ccc(Br)cc1Br)NNC(=O)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C19H17Br2N3O4/c20-13-5-8-16(15(21)9-13)28-10-17(25)23-24-19(27)12-3-6-14(7-4-12)22-18(26)11-1-2-11/h3-9,11H,1-2,10H2,(H,22,26)(H,23,25)(H,24,27)
InChIKeyPOPPFQGGBQAQQT-UHFFFAOYSA-N
MW511.17 g/mol
LogP3.40
Rot. Bonds6

About N-[4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide

N-[4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide (PubChem CID 4508218) has the molecular formula C19H17Br2N3O4 and a molecular weight of 511.17 g/mol. Its IUPAC name is N-[4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide
PubChem CID4508218
Molecular FormulaC19H17Br2N3O4
Molecular Weight511.17 g/mol
Exact Mass508.96
IUPAC NameN-[4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide
SMILESO=C(COc1ccc(Br)cc1Br)NNC(=O)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C19H17Br2N3O4/c20-13-5-8-16(15(21)9-13)28-10-17(25)23-24-19(27)12-3-6-14(7-4-12)22-18(26)11-1-2-11/h3-9,11H,1-2,10H2,(H,22,26)(H,23,25)(H,24,27)
InChIKeyPOPPFQGGBQAQQT-UHFFFAOYSA-N
XLogP3.40
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.17
LogP ≤ 53.40
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-bromo-4-phenylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 4960820
N-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 17350317
N-cyclopropyl-4-[[2-(2,4-dibromophenoxy)acetyl]amino]benzamide
CID 24587088
N-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 17096567
N-[4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 4508209
N-[4-[[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 3293927
N-[4-[[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 3255654
N-[4-[[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 4504416
N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 17356671
N-[4-[[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 3342780
N-[4-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 3495457
N-[4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 4509981

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide (CID 4508218) is N-[4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide is O=C(COc1ccc(Br)cc1Br)NNC(=O)c1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of N-[4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide?
The InChIKey is POPPFQGGBQAQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Br2N3O4/c20-13-5-8-16(15(21)9-13)28-10-17(25)23-24-19(27)12-3-6-14(7-4-12)22-18(26)11-1-2-11/h3-9,11H,1-2,10H2,(H,22,26)(H,23,25)(H,24,27).
What are the key properties of N-[4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide?
N-[4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide has a molecular weight of 511.17 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 4508218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).