N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C22H25NO4 — CID 136528888

IUPACN-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ccc(C2OCCCC2CNC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H25NO4/c1-15-4-6-16(7-5-15)21-18(3-2-10-27-21)14-23-22(24)17-8-9-19-20(13-17)26-12-11-25-19/h4-9,13,18,21H,2-3,10-12,14H2,1H3,(H,23,24)
InChIKeyKXEDIXJTMLVMAZ-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.66
Rot. Bonds4

About N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 136528888) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID136528888
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC NameN-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ccc(C2OCCCC2CNC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H25NO4/c1-15-4-6-16(7-5-15)21-18(3-2-10-27-21)14-23-22(24)17-8-9-19-20(13-17)26-12-11-25-19/h4-9,13,18,21H,2-3,10-12,14H2,1H3,(H,23,24)
InChIKeyKXEDIXJTMLVMAZ-UHFFFAOYSA-N
XLogP3.66
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-oxopyridine-4-carboxamide
CID 71993216
5-iodo-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]thiophene-3-carboxamide
CID 146089586
N-[(2-bromocyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 114313884
N-(cyclopentylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39212067
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111619486
2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methylamino]-3-oxopropanoic acid
CID 122065691
N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 27259757
N-[[2-(4-methylphenyl)oxan-3-yl]methyl]pyrrolidine-3-carboxamide
CID 119794651
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478573
N-ethyl-2-[[ethylamino-[[2-(4-methylphenyl)oxan-3-yl]methylamino]methylidene]amino]acetamide;hydroiodide
CID 111619883
N-[[2-(4-methylphenyl)oxan-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119329797
1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478585

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 136528888) is N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1ccc(C2OCCCC2CNC(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is KXEDIXJTMLVMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-15-4-6-16(7-5-15)21-18(3-2-10-27-21)14-23-22(24)17-8-9-19-20(13-17)26-12-11-25-19/h4-9,13,18,21H,2-3,10-12,14H2,1H3,(H,23,24).
What are the key properties of N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 136528888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).