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

C19H18BrCl2N3O4 — CID 17096590

IUPACN-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(C(=O)NNC(=O)COc2c(Cl)cc(Cl)cc2Br)cc1
InChIInChI=1S/C19H18BrCl2N3O4/c1-10(2)18(27)23-13-5-3-11(4-6-13)19(28)25-24-16(26)9-29-17-14(20)7-12(21)8-15(17)22/h3-8,10H,9H2,1-2H3,(H,23,27)(H,24,26)(H,25,28)
InChIKeyCSXXGPTVRNGUQU-UHFFFAOYSA-N
MW503.18 g/mol
LogP4.19
Rot. Bonds6

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

N-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]-2-methylpropanamide (PubChem CID 17096590) has the molecular formula C19H18BrCl2N3O4 and a molecular weight of 503.18 g/mol. Its IUPAC name is N-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]-2-methylpropanamide
PubChem CID17096590
Molecular FormulaC19H18BrCl2N3O4
Molecular Weight503.18 g/mol
Exact Mass500.99
IUPAC NameN-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(C(=O)NNC(=O)COc2c(Cl)cc(Cl)cc2Br)cc1
InChIInChI=1S/C19H18BrCl2N3O4/c1-10(2)18(27)23-13-5-3-11(4-6-13)19(28)25-24-16(26)9-29-17-14(20)7-12(21)8-15(17)22/h3-8,10H,9H2,1-2H3,(H,23,27)(H,24,26)(H,25,28)
InChIKeyCSXXGPTVRNGUQU-UHFFFAOYSA-N
XLogP4.19
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.18
LogP ≤ 54.19
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]-3-methylbutanamide
CID 17096580
N-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 17096567
N'-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]-4-methoxybenzohydrazide
CID 17095463
N-[4-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]-2-methylpropanamide
CID 4925197
N-[4-[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]phenyl]butanamide
CID 17202569
N-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]propanamide
CID 5229018
N-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide
CID 5120298
2-(2-bromo-4,6-dichlorophenoxy)-N-[4-(3-methylbutoxy)phenyl]acetamide
CID 17095423
methyl N-[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamate
CID 17096542
N-[4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]phenyl]-2-methylpropanamide
CID 4925252
2-(2-bromo-4,6-dichlorophenoxy)-N-(3,4-dimethylphenyl)acetamide
CID 17095271
N'-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]-2-(4-methylphenoxy)acetohydrazide
CID 17096539

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]-2-methylpropanamide (CID 17096590) is N-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(C(=O)NNC(=O)COc2c(Cl)cc(Cl)cc2Br)cc1.
What is the InChIKey of N-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]-2-methylpropanamide?
The InChIKey is CSXXGPTVRNGUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrCl2N3O4/c1-10(2)18(27)23-13-5-3-11(4-6-13)19(28)25-24-16(26)9-29-17-14(20)7-12(21)8-15(17)22/h3-8,10H,9H2,1-2H3,(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]-2-methylpropanamide?
N-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]-2-methylpropanamide has a molecular weight of 503.18 g/mol, XLogP of 4.19, 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]-2-methylpropanamide is sourced from PubChem (CID 17096590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).