N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-4-(methoxymethyl)piperidine-4-carboxamide

C18H25ClN2O5 — CID 120635170

IUPACN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-4-(methoxymethyl)piperidine-4-carboxamide
SMILESCOCC1(C(=O)NCC(O)c2cc(Cl)c3c(c2)OCCO3)CCNCC1
InChIInChI=1S/C18H25ClN2O5/c1-24-11-18(2-4-20-5-3-18)17(23)21-10-14(22)12-8-13(19)16-15(9-12)25-6-7-26-16/h8-9,14,20,22H,2-7,10-11H2,1H3,(H,21,23)
InChIKeyQEXPWHWYPRXEOK-UHFFFAOYSA-N
MW384.86 g/mol
LogP1.28
Rot. Bonds6

About N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-4-(methoxymethyl)piperidine-4-carboxamide

N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-4-(methoxymethyl)piperidine-4-carboxamide (PubChem CID 120635170) has the molecular formula C18H25ClN2O5 and a molecular weight of 384.86 g/mol. Its IUPAC name is N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-4-(methoxymethyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-4-(methoxymethyl)piperidine-4-carboxamide
PubChem CID120635170
Molecular FormulaC18H25ClN2O5
Molecular Weight384.86 g/mol
Exact Mass384.15
IUPAC NameN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-4-(methoxymethyl)piperidine-4-carboxamide
SMILESCOCC1(C(=O)NCC(O)c2cc(Cl)c3c(c2)OCCO3)CCNCC1
InChIInChI=1S/C18H25ClN2O5/c1-24-11-18(2-4-20-5-3-18)17(23)21-10-14(22)12-8-13(19)16-15(9-12)25-6-7-26-16/h8-9,14,20,22H,2-7,10-11H2,1H3,(H,21,23)
InChIKeyQEXPWHWYPRXEOK-UHFFFAOYSA-N
XLogP1.28
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-4-(methoxymethyl)piperidine-4-carboxamide?
The IUPAC name of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-4-(methoxymethyl)piperidine-4-carboxamide (CID 120635170) is N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-4-(methoxymethyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-4-(methoxymethyl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-4-(methoxymethyl)piperidine-4-carboxamide is COCC1(C(=O)NCC(O)c2cc(Cl)c3c(c2)OCCO3)CCNCC1.
What is the InChIKey of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-4-(methoxymethyl)piperidine-4-carboxamide?
The InChIKey is QEXPWHWYPRXEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O5/c1-24-11-18(2-4-20-5-3-18)17(23)21-10-14(22)12-8-13(19)16-15(9-12)25-6-7-26-16/h8-9,14,20,22H,2-7,10-11H2,1H3,(H,21,23).
What are the key properties of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-4-(methoxymethyl)piperidine-4-carboxamide?
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-4-(methoxymethyl)piperidine-4-carboxamide has a molecular weight of 384.86 g/mol, XLogP of 1.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-4-(methoxymethyl)piperidine-4-carboxamide is sourced from PubChem (CID 120635170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).