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

C21H24N2O3 — CID 7582189

IUPACN-[4-(azepan-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1ccc(N2CCCCCC2)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H24N2O3/c24-21(16-5-10-19-20(15-16)26-14-13-25-19)22-17-6-8-18(9-7-17)23-11-3-1-2-4-12-23/h5-10,15H,1-4,11-14H2,(H,22,24)
InChIKeyVWLUDGDXLFSQJP-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.09
Rot. Bonds3

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

N-[4-(azepan-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 7582189) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[4-(azepan-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID7582189
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC NameN-[4-(azepan-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1ccc(N2CCCCCC2)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H24N2O3/c24-21(16-5-10-19-20(15-16)26-14-13-25-19)22-17-6-8-18(9-7-17)23-11-3-1-2-4-12-23/h5-10,15H,1-4,11-14H2,(H,22,24)
InChIKeyVWLUDGDXLFSQJP-UHFFFAOYSA-N
XLogP4.09
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-benzoylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1338039
N-(2-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2996637
3,4-dichloro-N-(4-piperidin-1-ylphenyl)benzamide
CID 807268
N-[4-(4-ethylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 1090054
N-phenyl-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carboxamide
CID 102452440
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 113197977
N-phenyl-4-piperidin-1-ylbenzamide
CID 53282261
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(4-pyrrolidin-1-ylphenyl)urea
CID 113216057
N-(3-chloro-2-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1254488
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2496074
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 9201384
4-tert-butyl-N-(4-piperidin-1-ylphenyl)benzamide
CID 682745

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[4-(azepan-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 7582189) is N-[4-(azepan-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[4-(azepan-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[4-(azepan-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(Nc1ccc(N2CCCCCC2)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[4-(azepan-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is VWLUDGDXLFSQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c24-21(16-5-10-19-20(15-16)26-14-13-25-19)22-17-6-8-18(9-7-17)23-11-3-1-2-4-12-23/h5-10,15H,1-4,11-14H2,(H,22,24).
What are the key properties of N-[4-(azepan-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[4-(azepan-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 352.43 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 7582189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).