(4S)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide

C23H28N2O4 — CID 51498165

IUPAC(4S)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide
SMILESCOc1ccc(CN2CCC(CNC(=O)[C@H]3OCOc4ccccc43)CC2)cc1
InChIInChI=1S/C23H28N2O4/c1-27-19-8-6-18(7-9-19)15-25-12-10-17(11-13-25)14-24-23(26)22-20-4-2-3-5-21(20)28-16-29-22/h2-9,17,22H,10-16H2,1H3,(H,24,26)/t22-/m0/s1
InChIKeyBCWSKWMTMCYRJP-QFIPXVFZSA-N
MW396.49 g/mol
LogP3.13
Rot. Bonds6

About (4S)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide

(4S)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide (PubChem CID 51498165) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (4S)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide
PubChem CID51498165
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(4S)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide
SMILESCOc1ccc(CN2CCC(CNC(=O)[C@H]3OCOc4ccccc43)CC2)cc1
InChIInChI=1S/C23H28N2O4/c1-27-19-8-6-18(7-9-19)15-25-12-10-17(11-13-25)14-24-23(26)22-20-4-2-3-5-21(20)28-16-29-22/h2-9,17,22H,10-16H2,1H3,(H,24,26)/t22-/m0/s1
InChIKeyBCWSKWMTMCYRJP-QFIPXVFZSA-N
XLogP3.13
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide with MolForge

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Related Compounds

N-[(1-benzylpiperidin-4-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 16895674
N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-4-methylmorpholine-2-carboxamide
CID 154779710
(4S)-N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide
CID 51709316
1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(oxan-4-ylmethyl)urea
CID 138041433
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111599669
N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]pyrrolidine-3-carboxamide
CID 119865560
2-methoxy-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-phenylacetamide
CID 60599952
3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-methyl-1-(pyridin-2-ylmethyl)urea
CID 86864451
1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-[(2S)-1-methoxypropan-2-yl]urea
CID 95041527
N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-methyloxolane-3-carboxamide
CID 154738097
N-[(1-benzylpiperidin-4-yl)methyl]-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 60586835
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111380148

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide?
The IUPAC name of (4S)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide (CID 51498165) is (4S)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide.
What is the SMILES notation for (4S)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide?
The canonical SMILES for (4S)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide is COc1ccc(CN2CCC(CNC(=O)[C@H]3OCOc4ccccc43)CC2)cc1.
What is the InChIKey of (4S)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide?
The InChIKey is BCWSKWMTMCYRJP-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-27-19-8-6-18(7-9-19)15-25-12-10-17(11-13-25)14-24-23(26)22-20-4-2-3-5-21(20)28-16-29-22/h2-9,17,22H,10-16H2,1H3,(H,24,26)/t22-/m0/s1.
What are the key properties of (4S)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide?
(4S)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide is sourced from PubChem (CID 51498165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).