N-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide

C19H16BrCl2N3O4 — CID 17096567

IUPACN-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide
SMILESO=C(COc1c(Cl)cc(Cl)cc1Br)NNC(=O)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C19H16BrCl2N3O4/c20-14-7-12(21)8-15(22)17(14)29-9-16(26)24-25-19(28)11-3-5-13(6-4-11)23-18(27)10-1-2-10/h3-8,10H,1-2,9H2,(H,23,27)(H,24,26)(H,25,28)
InChIKeyIQUDZKKYHDPPDY-UHFFFAOYSA-N
MW501.16 g/mol
LogP3.94
Rot. Bonds6

About N-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide

N-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide (PubChem CID 17096567) has the molecular formula C19H16BrCl2N3O4 and a molecular weight of 501.16 g/mol. Its IUPAC name is N-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide
PubChem CID17096567
Molecular FormulaC19H16BrCl2N3O4
Molecular Weight501.16 g/mol
Exact Mass498.97
IUPAC NameN-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide
SMILESO=C(COc1c(Cl)cc(Cl)cc1Br)NNC(=O)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C19H16BrCl2N3O4/c20-14-7-12(21)8-15(22)17(14)29-9-16(26)24-25-19(28)11-3-5-13(6-4-11)23-18(27)10-1-2-10/h3-8,10H,1-2,9H2,(H,23,27)(H,24,26)(H,25,28)
InChIKeyIQUDZKKYHDPPDY-UHFFFAOYSA-N
XLogP3.94
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.16
LogP ≤ 53.94
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-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]-2-methylpropanamide
CID 17096590
N-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]-3-methylbutanamide
CID 17096580
N-[4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 4508218
N'-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]-4-methoxybenzohydrazide
CID 17095463
N-[4-[[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 4960820
N-[4-[[(3,5-dichlorobenzoyl)amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 17133633
N-[4-[[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 3342780
N-[4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 4509981
N-[4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 4508209
N-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 17350317
N-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]propanamide
CID 5229018
N-[4-[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]phenyl]butanamide
CID 17202569

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide (CID 17096567) is N-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide is O=C(COc1c(Cl)cc(Cl)cc1Br)NNC(=O)c1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of N-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide?
The InChIKey is IQUDZKKYHDPPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrCl2N3O4/c20-14-7-12(21)8-15(22)17(14)29-9-16(26)24-25-19(28)11-3-5-13(6-4-11)23-18(27)10-1-2-10/h3-8,10H,1-2,9H2,(H,23,27)(H,24,26)(H,25,28).
What are the key properties of N-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide?
N-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide has a molecular weight of 501.16 g/mol, XLogP of 3.94, 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-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 17096567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).