7-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-1,3-benzodioxole-5-carboxamide

C15H20ClNO4 — CID 103843724

IUPAC7-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-1,3-benzodioxole-5-carboxamide
SMILESCCC(CC)(CO)CNC(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C15H20ClNO4/c1-3-15(4-2,8-18)7-17-14(19)10-5-11(16)13-12(6-10)20-9-21-13/h5-6,18H,3-4,7-9H2,1-2H3,(H,17,19)
InChIKeyYKIRQQTYIJKCQP-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.60
Rot. Bonds6

About 7-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-1,3-benzodioxole-5-carboxamide

7-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 103843724) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is 7-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-1,3-benzodioxole-5-carboxamide
PubChem CID103843724
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name7-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-1,3-benzodioxole-5-carboxamide
SMILESCCC(CC)(CO)CNC(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C15H20ClNO4/c1-3-15(4-2,8-18)7-17-14(19)10-5-11(16)13-12(6-10)20-9-21-13/h5-6,18H,3-4,7-9H2,1-2H3,(H,17,19)
InChIKeyYKIRQQTYIJKCQP-UHFFFAOYSA-N
XLogP2.60
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-N-(2,3-dihydroxy-2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 66170274
7-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-benzodioxole-5-carboxamide
CID 103772456
7-chloro-N-[2-(ethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 9224824
7-chloro-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 39754944
7-chloro-N-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide
CID 83032162
7-chloro-N-(4-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 115870009
methyl 3-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate
CID 103879196
7-chloro-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 51931357
7-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
CID 32765898
4-amino-3-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]benzamide
CID 106249424
3-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-5-methylbenzamide
CID 103843375
7-chloro-N-(1-hydroxypropan-2-yl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 112704617

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-1,3-benzodioxole-5-carboxamide (CID 103843724) is 7-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-1,3-benzodioxole-5-carboxamide is CCC(CC)(CO)CNC(=O)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 7-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is YKIRQQTYIJKCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-3-15(4-2,8-18)7-17-14(19)10-5-11(16)13-12(6-10)20-9-21-13/h5-6,18H,3-4,7-9H2,1-2H3,(H,17,19).
What are the key properties of 7-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-1,3-benzodioxole-5-carboxamide?
7-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 313.78 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 103843724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).