N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C24H28ClN3O4 — CID 17358475

IUPACN-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2Cl)CC1
InChIInChI=1S/C24H28ClN3O4/c1-16(2)13-23(29)28-9-7-27(8-10-28)20-5-4-18(15-19(20)25)26-24(30)17-3-6-21-22(14-17)32-12-11-31-21/h3-6,14-16H,7-13H2,1-2H3,(H,26,30)
InChIKeyCKYAHVZNNKNMSA-UHFFFAOYSA-N
MW457.96 g/mol
LogP4.06
Rot. Bonds5

About N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 17358475) has the molecular formula C24H28ClN3O4 and a molecular weight of 457.96 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID17358475
Molecular FormulaC24H28ClN3O4
Molecular Weight457.96 g/mol
Exact Mass457.18
IUPAC NameN-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2Cl)CC1
InChIInChI=1S/C24H28ClN3O4/c1-16(2)13-23(29)28-9-7-27(8-10-28)20-5-4-18(15-19(20)25)26-24(30)17-3-6-21-22(14-17)32-12-11-31-21/h3-6,14-16H,7-13H2,1-2H3,(H,26,30)
InChIKeyCKYAHVZNNKNMSA-UHFFFAOYSA-N
XLogP4.06
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
CID 17358695
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-iodobenzamide
CID 17050224
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 17050152
3-bromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide
CID 17358296
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17116190
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-ethoxybenzamide
CID 17358573
2,2,2-trichloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]acetamide
CID 17358214
3-butoxy-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide
CID 17050390
5-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide
CID 17358577
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-benzofuran-2-carboxamide
CID 17050437
1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-methylbutan-1-one
CID 110363875
3-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 17358351

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 17358475) is N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2Cl)CC1.
What is the InChIKey of N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is CKYAHVZNNKNMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O4/c1-16(2)13-23(29)28-9-7-27(8-10-28)20-5-4-18(15-19(20)25)26-24(30)17-3-6-21-22(14-17)32-12-11-31-21/h3-6,14-16H,7-13H2,1-2H3,(H,26,30).
What are the key properties of N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 457.96 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 17358475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).