7-amino-N-[[(4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C19H29N3O6 — CID 89128558

IUPAC7-amino-N-[[(4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESNc1cc2c(c(C(=O)NC[C@@H]3CCN(CCOCCO)CC3O)c1)OCCO2
InChIInChI=1S/C19H29N3O6/c20-14-9-15(18-17(10-14)27-7-8-28-18)19(25)21-11-13-1-2-22(12-16(13)24)3-5-26-6-4-23/h9-10,13,16,23-24H,1-8,11-12,20H2,(H,21,25)/t13-,16?/m0/s1
InChIKeyWBQSTOBJGQEMPC-KNVGNIICSA-N
MW395.46 g/mol
LogP-0.54
Rot. Bonds8

About 7-amino-N-[[(4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

7-amino-N-[[(4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 89128558) has the molecular formula C19H29N3O6 and a molecular weight of 395.46 g/mol. Its IUPAC name is 7-amino-N-[[(4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound Name7-amino-N-[[(4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID89128558
Molecular FormulaC19H29N3O6
Molecular Weight395.46 g/mol
Exact Mass395.21
IUPAC Name7-amino-N-[[(4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESNc1cc2c(c(C(=O)NC[C@@H]3CCN(CCOCCO)CC3O)c1)OCCO2
InChIInChI=1S/C19H29N3O6/c20-14-9-15(18-17(10-14)27-7-8-28-18)19(25)21-11-13-1-2-22(12-16(13)24)3-5-26-6-4-23/h9-10,13,16,23-24H,1-8,11-12,20H2,(H,21,25)/t13-,16?/m0/s1
InChIKeyWBQSTOBJGQEMPC-KNVGNIICSA-N
XLogP-0.54
TPSA126.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2-dimethylaminoethyl)-3-nitro-dibenzo-p-dioxin-1-carboxamide
CID 370718
benzyl N-[5-[[3-(aminomethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzodioxin-7-yl]carbamate
CID 177662920
N-[[(3S,4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-8-(methylamino)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 57986318
N-[[(3S,4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-7-(methylamino)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 57986366
6-amino-5-chloro-N-[[(3S,4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 57986529
8-amino-N-[[(3S,4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 57986591
7-fluoro-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 59134948
N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-7-(methylamino)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 70949951
N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-8-(methylamino)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 70950035
8-amino-N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 89128515
6-amino-5-chloro-N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 89128540
N-[[3-hydroxy-1-(4-hydroxybutyl)piperidin-4-yl]methyl]-7-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 44216224

Frequently Asked Questions

What is the IUPAC name of 7-amino-N-[[(4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of 7-amino-N-[[(4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 89128558) is 7-amino-N-[[(4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for 7-amino-N-[[(4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for 7-amino-N-[[(4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is Nc1cc2c(c(C(=O)NC[C@@H]3CCN(CCOCCO)CC3O)c1)OCCO2.
What is the InChIKey of 7-amino-N-[[(4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is WBQSTOBJGQEMPC-KNVGNIICSA-N. The full InChI is InChI=1S/C19H29N3O6/c20-14-9-15(18-17(10-14)27-7-8-28-18)19(25)21-11-13-1-2-22(12-16(13)24)3-5-26-6-4-23/h9-10,13,16,23-24H,1-8,11-12,20H2,(H,21,25)/t13-,16?/m0/s1.
What are the key properties of 7-amino-N-[[(4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
7-amino-N-[[(4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 395.46 g/mol, XLogP of -0.54, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-[[(4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 89128558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).