N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]cyclohexanecarboxamide

C17H22N2O4 — CID 27658957

IUPACN-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]cyclohexanecarboxamide
SMILESO=C(CNC(=O)C1CCCCC1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H22N2O4/c20-16(10-19-17(21)13-4-2-1-3-5-13)18-9-12-6-7-14-15(8-12)23-11-22-14/h6-8,13H,1-5,9-11H2,(H,18,20)(H,19,21)
InChIKeyGWAYGYKMKRJLOS-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.73
Rot. Bonds5

About N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]cyclohexanecarboxamide

N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]cyclohexanecarboxamide (PubChem CID 27658957) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]cyclohexanecarboxamide
PubChem CID27658957
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC NameN-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]cyclohexanecarboxamide
SMILESO=C(CNC(=O)C1CCCCC1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H22N2O4/c20-16(10-19-17(21)13-4-2-1-3-5-13)18-9-12-6-7-14-15(8-12)23-11-22-14/h6-8,13H,1-5,9-11H2,(H,18,20)(H,19,21)
InChIKeyGWAYGYKMKRJLOS-UHFFFAOYSA-N
XLogP1.73
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 119261589
1-(1,3-benzodioxol-5-ylmethyl)-3-(cyclopropanecarbonylamino)thiourea
CID 7941644
2-(azocan-1-ium-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 8583734
N-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylamino)acetamide
CID 27149961
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-piperidin-1-ylanilino)acetamide
CID 108998857
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyclohexylphenoxy)acetamide
CID 1128081
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-cycloheptyl-6-oxopiperidine-3-carboxamide
CID 26323810
N-(1,3-benzodioxol-5-ylmethyl)-1-cycloheptyl-6-oxopiperidine-3-carboxamide
CID 45229982
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methylamino]acetamide
CID 108997703
2-(1,3-benzodioxol-5-ylmethylamino)-N-(cyclopropylmethyl)acetamide
CID 60720069
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-4-carboxamide
CID 98037542
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]cyclohexanecarboxamide
CID 110370597

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]cyclohexanecarboxamide (CID 27658957) is N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]cyclohexanecarboxamide is O=C(CNC(=O)C1CCCCC1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]cyclohexanecarboxamide?
The InChIKey is GWAYGYKMKRJLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c20-16(10-19-17(21)13-4-2-1-3-5-13)18-9-12-6-7-14-15(8-12)23-11-22-14/h6-8,13H,1-5,9-11H2,(H,18,20)(H,19,21).
What are the key properties of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]cyclohexanecarboxamide?
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]cyclohexanecarboxamide has a molecular weight of 318.37 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]cyclohexanecarboxamide is sourced from PubChem (CID 27658957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).