(2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methylphenyl)methyl]oxane-2-carboxamide

C22H25NO4 — CID 99948837

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methylphenyl)methyl]oxane-2-carboxamide
SMILESCc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)[C@@H]2CCCCO2)cc1
InChIInChI=1S/C22H25NO4/c1-16-5-7-17(8-6-16)13-23(22(24)20-4-2-3-11-25-20)14-18-9-10-19-21(12-18)27-15-26-19/h5-10,12,20H,2-4,11,13-15H2,1H3/t20-/m0/s1
InChIKeyXPXOQCZXGXLKPV-FQEVSTJZSA-N
MW367.45 g/mol
LogP3.82
Rot. Bonds5

About (2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methylphenyl)methyl]oxane-2-carboxamide

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methylphenyl)methyl]oxane-2-carboxamide (PubChem CID 99948837) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methylphenyl)methyl]oxane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methylphenyl)methyl]oxane-2-carboxamide
PubChem CID99948837
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methylphenyl)methyl]oxane-2-carboxamide
SMILESCc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)[C@@H]2CCCCO2)cc1
InChIInChI=1S/C22H25NO4/c1-16-5-7-17(8-6-16)13-23(22(24)20-4-2-3-11-25-20)14-18-9-10-19-21(12-18)27-15-26-19/h5-10,12,20H,2-4,11,13-15H2,1H3/t20-/m0/s1
InChIKeyXPXOQCZXGXLKPV-FQEVSTJZSA-N
XLogP3.82
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-butyloxolane-2-carboxamide
CID 42778185
N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methylphenyl)methyl]oxolane-2-carboxamide
CID 3193910
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide
CID 42724439
(2R)-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methylphenyl)methyl]oxolane-2-carboxamide
CID 7141027
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]oxolane-2-carboxamide
CID 42460475
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[[(2R)-oxan-2-yl]methoxy]propanamide
CID 94821314
N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentyl-N-ethylacetamide
CID 78801312
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(4-hydroxypiperidin-1-yl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl]oxolane-2-carboxamide
CID 42466505
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperidine-2-carboxamide
CID 103808191
N-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-4-ylmethyl)oxane-4-carboxamide
CID 74234588
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-phenylphenyl)methyl]oxolane-3-carboxamide
CID 42785999
2-(4-methylphenyl)-1-(oxolan-2-yl)ethanone
CID 61080286

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methylphenyl)methyl]oxane-2-carboxamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methylphenyl)methyl]oxane-2-carboxamide (CID 99948837) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methylphenyl)methyl]oxane-2-carboxamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methylphenyl)methyl]oxane-2-carboxamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methylphenyl)methyl]oxane-2-carboxamide is Cc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)[C@@H]2CCCCO2)cc1.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methylphenyl)methyl]oxane-2-carboxamide?
The InChIKey is XPXOQCZXGXLKPV-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25NO4/c1-16-5-7-17(8-6-16)13-23(22(24)20-4-2-3-11-25-20)14-18-9-10-19-21(12-18)27-15-26-19/h5-10,12,20H,2-4,11,13-15H2,1H3/t20-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methylphenyl)methyl]oxane-2-carboxamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methylphenyl)methyl]oxane-2-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methylphenyl)methyl]oxane-2-carboxamide is sourced from PubChem (CID 99948837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).