N-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]propanamide

C18H17BrClN3O4 — CID 5229018

IUPACN-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(=O)NNC(=O)COc2ccc(Cl)cc2Br)cc1
InChIInChI=1S/C18H17BrClN3O4/c1-2-16(24)21-13-6-3-11(4-7-13)18(26)23-22-17(25)10-27-15-8-5-12(20)9-14(15)19/h3-9H,2,10H2,1H3,(H,21,24)(H,22,25)(H,23,26)
InChIKeyBOLONNRLRMVTCA-UHFFFAOYSA-N
MW454.71 g/mol
LogP3.29
Rot. Bonds6

About N-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]propanamide

N-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]propanamide (PubChem CID 5229018) has the molecular formula C18H17BrClN3O4 and a molecular weight of 454.71 g/mol. Its IUPAC name is N-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]propanamide
PubChem CID5229018
Molecular FormulaC18H17BrClN3O4
Molecular Weight454.71 g/mol
Exact Mass453.01
IUPAC NameN-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(=O)NNC(=O)COc2ccc(Cl)cc2Br)cc1
InChIInChI=1S/C18H17BrClN3O4/c1-2-16(24)21-13-6-3-11(4-7-13)18(26)23-22-17(25)10-27-15-8-5-12(20)9-14(15)19/h3-9H,2,10H2,1H3,(H,21,24)(H,22,25)(H,23,26)
InChIKeyBOLONNRLRMVTCA-UHFFFAOYSA-N
XLogP3.29
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.71
LogP ≤ 53.29
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-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide
CID 5120298
4-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-methylbenzamide
CID 8807740
4-bromo-N'-[2-(2-bromo-4-chlorophenoxy)acetyl]benzohydrazide
CID 54790834
ethyl 4-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]benzoate
CID 5254135
N-[4-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]pentanamide
CID 4926287
2-(2-bromo-4-chlorophenoxy)-N-(4-propan-2-ylphenyl)acetamide
CID 7708017
2-(2-bromo-4-chlorophenoxy)-N-[4-[4-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]phenoxy]phenyl]acetamide
CID 5229732
N-(4-aminophenyl)-2-(2-bromo-4-chlorophenoxy)acetamide
CID 29276938
N'-[2-(2-bromo-4-chlorophenoxy)acetyl]-3-methylbenzohydrazide
CID 5245314
N-[4-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]benzamide
CID 3293473
N-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]-2-methylpropanamide
CID 17096590
N-[4-[[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]carbamoyl]phenyl]butanamide
CID 17189704

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]propanamide?
The IUPAC name of N-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]propanamide (CID 5229018) is N-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]propanamide.
What is the SMILES notation for N-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]propanamide?
The canonical SMILES for N-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]propanamide is CCC(=O)Nc1ccc(C(=O)NNC(=O)COc2ccc(Cl)cc2Br)cc1.
What is the InChIKey of N-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]propanamide?
The InChIKey is BOLONNRLRMVTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClN3O4/c1-2-16(24)21-13-6-3-11(4-7-13)18(26)23-22-17(25)10-27-15-8-5-12(20)9-14(15)19/h3-9H,2,10H2,1H3,(H,21,24)(H,22,25)(H,23,26).
What are the key properties of N-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]propanamide?
N-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]propanamide has a molecular weight of 454.71 g/mol, XLogP of 3.29, 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-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]propanamide is sourced from PubChem (CID 5229018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).