N-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propyl]pyridine-3-carboxamide

C19H21BrClN3O3 — CID 108926620

IUPACN-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propyl]pyridine-3-carboxamide
SMILESO=C(CCCOc1ccc(Br)cc1Cl)NCCCNC(=O)c1cccnc1
InChIInChI=1S/C19H21BrClN3O3/c20-15-6-7-17(16(21)12-15)27-11-2-5-18(25)23-9-3-10-24-19(26)14-4-1-8-22-13-14/h1,4,6-8,12-13H,2-3,5,9-11H2,(H,23,25)(H,24,26)
InChIKeyWPQXRWBNICVUEN-UHFFFAOYSA-N
MW454.75 g/mol
LogP3.59
Rot. Bonds10

About N-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propyl]pyridine-3-carboxamide

N-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propyl]pyridine-3-carboxamide (PubChem CID 108926620) has the molecular formula C19H21BrClN3O3 and a molecular weight of 454.75 g/mol. Its IUPAC name is N-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propyl]pyridine-3-carboxamide
PubChem CID108926620
Molecular FormulaC19H21BrClN3O3
Molecular Weight454.75 g/mol
Exact Mass453.05
IUPAC NameN-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propyl]pyridine-3-carboxamide
SMILESO=C(CCCOc1ccc(Br)cc1Cl)NCCCNC(=O)c1cccnc1
InChIInChI=1S/C19H21BrClN3O3/c20-15-6-7-17(16(21)12-15)27-11-2-5-18(25)23-9-3-10-24-19(26)14-4-1-8-22-13-14/h1,4,6-8,12-13H,2-3,5,9-11H2,(H,23,25)(H,24,26)
InChIKeyWPQXRWBNICVUEN-UHFFFAOYSA-N
XLogP3.59
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.75
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(2-methylphenoxy)butanoylamino]propyl]pyridine-3-carboxamide
CID 108926624
[4-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propylcarbamoyl]phenyl] ethyl carbonate
CID 108932313
4-(4-bromo-2-chlorophenoxy)-N-[2-[(2-cyanoacetyl)amino]ethyl]butanamide
CID 108537312
methyl N-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]ethyl]carbamate
CID 108572953
4-(4-bromo-2-chlorophenoxy)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]butanamide
CID 108770983
N-[3-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]propyl]pyridine-3-carboxamide
CID 108926643
N-(3-chloropropyl)pyridine-3-carboxamide
CID 17164667
4-(2,4-dichlorophenoxy)-N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]butyl]butanamide
CID 2841733
N-[3-[(3,4,5-trimethoxybenzoyl)amino]propyl]pyridine-3-carboxamide
CID 108926572
N-[2-(3-chlorophenoxy)ethyl]pyridine-3-carboxamide
CID 113099430
N-[2-(hexadecanoylamino)ethyl]pyridine-3-carboxamide
CID 146558338
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-pyridin-2-ylurea
CID 108882467

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propyl]pyridine-3-carboxamide?
The IUPAC name of N-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propyl]pyridine-3-carboxamide (CID 108926620) is N-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propyl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propyl]pyridine-3-carboxamide is O=C(CCCOc1ccc(Br)cc1Cl)NCCCNC(=O)c1cccnc1.
What is the InChIKey of N-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propyl]pyridine-3-carboxamide?
The InChIKey is WPQXRWBNICVUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrClN3O3/c20-15-6-7-17(16(21)12-15)27-11-2-5-18(25)23-9-3-10-24-19(26)14-4-1-8-22-13-14/h1,4,6-8,12-13H,2-3,5,9-11H2,(H,23,25)(H,24,26).
What are the key properties of N-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propyl]pyridine-3-carboxamide?
N-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propyl]pyridine-3-carboxamide has a molecular weight of 454.75 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propyl]pyridine-3-carboxamide is sourced from PubChem (CID 108926620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).