(4S)-N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide

C23H28N2O3 — CID 51709316

IUPAC(4S)-N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide
SMILESO=C(NC[C@H]1CCCN(CCc2ccccc2)C1)[C@H]1OCOc2ccccc21
InChIInChI=1S/C23H28N2O3/c26-23(22-20-10-4-5-11-21(20)27-17-28-22)24-15-19-9-6-13-25(16-19)14-12-18-7-2-1-3-8-18/h1-5,7-8,10-11,19,22H,6,9,12-17H2,(H,24,26)/t19-,22+/m1/s1
InChIKeyMBRGYORKLQJGCJ-KNQAVFIVSA-N
MW380.49 g/mol
LogP3.17
Rot. Bonds6

About (4S)-N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide

(4S)-N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide (PubChem CID 51709316) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is (4S)-N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide
PubChem CID51709316
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name(4S)-N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide
SMILESO=C(NC[C@H]1CCCN(CCc2ccccc2)C1)[C@H]1OCOc2ccccc21
InChIInChI=1S/C23H28N2O3/c26-23(22-20-10-4-5-11-21(20)27-17-28-22)24-15-19-9-6-13-25(16-19)14-12-18-7-2-1-3-8-18/h1-5,7-8,10-11,19,22H,6,9,12-17H2,(H,24,26)/t19-,22+/m1/s1
InChIKeyMBRGYORKLQJGCJ-KNQAVFIVSA-N
XLogP3.17
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]thiomorpholine-4-carboxamide
CID 126453520
(4S)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide
CID 51498165
4-ethyl-N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]piperazine-1-carboxamide
CID 126426505
N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]ethanamine
CID 54794486
3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]propanamide
CID 45249822
1-[[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 95320670
(2S)-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 122081520
N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-4-(1,2,4-triazol-4-yl)piperidine-1-carboxamide
CID 126427116
1-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[(3S)-1-(2-phenylethyl)piperidin-3-yl]methyl]urea
CID 126438052
2-(methylamino)-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]acetamide
CID 120704332
N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]morpholine-2-carboxamide;dihydrochloride
CID 119866991
3-amino-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119866949

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide?
The IUPAC name of (4S)-N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide (CID 51709316) is (4S)-N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide.
What is the SMILES notation for (4S)-N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide?
The canonical SMILES for (4S)-N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide is O=C(NC[C@H]1CCCN(CCc2ccccc2)C1)[C@H]1OCOc2ccccc21.
What is the InChIKey of (4S)-N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide?
The InChIKey is MBRGYORKLQJGCJ-KNQAVFIVSA-N. The full InChI is InChI=1S/C23H28N2O3/c26-23(22-20-10-4-5-11-21(20)27-17-28-22)24-15-19-9-6-13-25(16-19)14-12-18-7-2-1-3-8-18/h1-5,7-8,10-11,19,22H,6,9,12-17H2,(H,24,26)/t19-,22+/m1/s1.
What are the key properties of (4S)-N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide?
(4S)-N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide has a molecular weight of 380.49 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide is sourced from PubChem (CID 51709316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).