N-[[(4S)-1-butyl-3-hydroxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide

C20H30N2O5 — CID 70949518

IUPACN-[[(4S)-1-butyl-3-hydroxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide
SMILESCCCCN1CC[C@@H](CNC(=O)c2ccc(OC)c3c2OCCO3)C(O)C1
InChIInChI=1S/C20H30N2O5/c1-3-4-8-22-9-7-14(16(23)13-22)12-21-20(24)15-5-6-17(25-2)19-18(15)26-10-11-27-19/h5-6,14,16,23H,3-4,7-13H2,1-2H3,(H,21,24)/t14-,16?/m0/s1
InChIKeyWBEUKYOGCYHYLI-LBAUFKAWSA-N
MW378.47 g/mol
LogP1.68
Rot. Bonds7

About N-[[(4S)-1-butyl-3-hydroxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide

N-[[(4S)-1-butyl-3-hydroxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide (PubChem CID 70949518) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is N-[[(4S)-1-butyl-3-hydroxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide.

Molecular Properties

Compound NameN-[[(4S)-1-butyl-3-hydroxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide
PubChem CID70949518
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC NameN-[[(4S)-1-butyl-3-hydroxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide
SMILESCCCCN1CC[C@@H](CNC(=O)c2ccc(OC)c3c2OCCO3)C(O)C1
InChIInChI=1S/C20H30N2O5/c1-3-4-8-22-9-7-14(16(23)13-22)12-21-20(24)15-5-6-17(25-2)19-18(15)26-10-11-27-19/h5-6,14,16,23H,3-4,7-13H2,1-2H3,(H,21,24)/t14-,16?/m0/s1
InChIKeyWBEUKYOGCYHYLI-LBAUFKAWSA-N
XLogP1.68
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(3S,4S)-1-(3-cyanopropyl)-3-methoxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 71214475
6-fluoro-N-[[(3S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
CID 147730035
N-[[(4S)-3-hydroxy-1-[4-(methylamino)butyl]piperidin-4-yl]methyl]-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 70949459
N-[[(4S)-1-butyl-3-methoxypiperidin-4-yl]methyl]-6-chloro-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 70949475
5-amino-N-[(1-butyl-3-hydroxypiperidin-4-yl)methyl]-6-chloro-3,4-dihydro-2H-chromene-8-carboxamide
CID 18007866
7-chloro-N-[[(4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 70950009
5-methoxy-N-[[(4S)-3-methoxypiperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 70884035
6-amino-5-chloro-N-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 89128526
N-[[(4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-8-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 70949978
8-amino-N-[[(3S,4S)-3-hydroxy-1-(4-methoxybutyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 11191663
4-amino-5-chloro-N-[[(3S,4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 66706426
6-bromo-7-chloro-N-[[(3S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
CID 71214547

Frequently Asked Questions

What is the IUPAC name of N-[[(4S)-1-butyl-3-hydroxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The IUPAC name of N-[[(4S)-1-butyl-3-hydroxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide (CID 70949518) is N-[[(4S)-1-butyl-3-hydroxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide.
What is the SMILES notation for N-[[(4S)-1-butyl-3-hydroxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The canonical SMILES for N-[[(4S)-1-butyl-3-hydroxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide is CCCCN1CC[C@@H](CNC(=O)c2ccc(OC)c3c2OCCO3)C(O)C1.
What is the InChIKey of N-[[(4S)-1-butyl-3-hydroxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The InChIKey is WBEUKYOGCYHYLI-LBAUFKAWSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-3-4-8-22-9-7-14(16(23)13-22)12-21-20(24)15-5-6-17(25-2)19-18(15)26-10-11-27-19/h5-6,14,16,23H,3-4,7-13H2,1-2H3,(H,21,24)/t14-,16?/m0/s1.
What are the key properties of N-[[(4S)-1-butyl-3-hydroxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
N-[[(4S)-1-butyl-3-hydroxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide has a molecular weight of 378.47 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S)-1-butyl-3-hydroxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide is sourced from PubChem (CID 70949518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).