N-[[(4S)-1-butyl-3-methoxypiperidin-4-yl]methyl]-6-chloro-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide

C21H31ClN2O5 — CID 70949475

IUPACN-[[(4S)-1-butyl-3-methoxypiperidin-4-yl]methyl]-6-chloro-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide
SMILESCCCCN1CC[C@@H](CNC(=O)c2cc(Cl)c(OC)c3c2OCCO3)C(OC)C1
InChIInChI=1S/C21H31ClN2O5/c1-4-5-7-24-8-6-14(17(13-24)26-2)12-23-21(25)15-11-16(22)19(27-3)20-18(15)28-9-10-29-20/h11,14,17H,4-10,12-13H2,1-3H3,(H,23,25)/t14-,17?/m0/s1
InChIKeyWZJVHGVBIHHORE-MBIQTGHCSA-N
MW426.94 g/mol
LogP2.99
Rot. Bonds8

About N-[[(4S)-1-butyl-3-methoxypiperidin-4-yl]methyl]-6-chloro-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide

N-[[(4S)-1-butyl-3-methoxypiperidin-4-yl]methyl]-6-chloro-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide (PubChem CID 70949475) has the molecular formula C21H31ClN2O5 and a molecular weight of 426.94 g/mol. Its IUPAC name is N-[[(4S)-1-butyl-3-methoxypiperidin-4-yl]methyl]-6-chloro-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide.

Molecular Properties

Compound NameN-[[(4S)-1-butyl-3-methoxypiperidin-4-yl]methyl]-6-chloro-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide
PubChem CID70949475
Molecular FormulaC21H31ClN2O5
Molecular Weight426.94 g/mol
Exact Mass426.19
IUPAC NameN-[[(4S)-1-butyl-3-methoxypiperidin-4-yl]methyl]-6-chloro-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide
SMILESCCCCN1CC[C@@H](CNC(=O)c2cc(Cl)c(OC)c3c2OCCO3)C(OC)C1
InChIInChI=1S/C21H31ClN2O5/c1-4-5-7-24-8-6-14(17(13-24)26-2)12-23-21(25)15-11-16(22)19(27-3)20-18(15)28-9-10-29-20/h11,14,17H,4-10,12-13H2,1-3H3,(H,23,25)/t14-,17?/m0/s1
InChIKeyWZJVHGVBIHHORE-MBIQTGHCSA-N
XLogP2.99
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.94
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-N-[[(4S)-1-(3,3-dihydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 70949511
6-chloro-5-methoxy-N-[[(4S)-3-methoxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 70949466
7-chloro-6-methoxy-N-[[(4S)-3-methoxy-1-[2-(2-oxo-3-propan-2-ylimidazol-1-yl)ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
CID 70949344
7-chloro-N-[(4-hexyl-2-methoxycyclohexyl)methyl]-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
CID 163424371
N-[[(4S)-1-butyl-3-hydroxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 70949518
5-amino-N-[(1-butyl-3-hydroxypiperidin-4-yl)methyl]-6-chloro-3,4-dihydro-2H-chromene-8-carboxamide
CID 18007866
N-[[(3S,4S)-1-(3-cyanopropyl)-3-methoxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 71214475
7-chloro-N-[[(3S,4S)-3-hydroxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
CID 11201868
8-cyano-N-[[(4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 70949981
7-chloro-N-[[(4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 70950009
N-[(3-amino-1-butylpiperidin-4-yl)methyl]-6-chloro-3,4-dihydro-2H-chromene-8-carboxamide
CID 23291419
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-methoxypiperidin-4-yl]methyl]-6-chloro-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The IUPAC name of N-[[(4S)-1-butyl-3-methoxypiperidin-4-yl]methyl]-6-chloro-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide (CID 70949475) is N-[[(4S)-1-butyl-3-methoxypiperidin-4-yl]methyl]-6-chloro-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide.
What is the SMILES notation for N-[[(4S)-1-butyl-3-methoxypiperidin-4-yl]methyl]-6-chloro-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The canonical SMILES for N-[[(4S)-1-butyl-3-methoxypiperidin-4-yl]methyl]-6-chloro-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide is CCCCN1CC[C@@H](CNC(=O)c2cc(Cl)c(OC)c3c2OCCO3)C(OC)C1.
What is the InChIKey of N-[[(4S)-1-butyl-3-methoxypiperidin-4-yl]methyl]-6-chloro-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The InChIKey is WZJVHGVBIHHORE-MBIQTGHCSA-N. The full InChI is InChI=1S/C21H31ClN2O5/c1-4-5-7-24-8-6-14(17(13-24)26-2)12-23-21(25)15-11-16(22)19(27-3)20-18(15)28-9-10-29-20/h11,14,17H,4-10,12-13H2,1-3H3,(H,23,25)/t14-,17?/m0/s1.
What are the key properties of N-[[(4S)-1-butyl-3-methoxypiperidin-4-yl]methyl]-6-chloro-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
N-[[(4S)-1-butyl-3-methoxypiperidin-4-yl]methyl]-6-chloro-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide has a molecular weight of 426.94 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S)-1-butyl-3-methoxypiperidin-4-yl]methyl]-6-chloro-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide is sourced from PubChem (CID 70949475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).