N-[2-(3-propan-2-ylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide

C19H21NO4 — CID 113100241

IUPACN-[2-(3-propan-2-ylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)c1cccc(OCCNC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H21NO4/c1-13(2)14-4-3-5-16(10-14)22-9-8-20-19(21)15-6-7-17-18(11-15)24-12-23-17/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,20,21)
InChIKeyOLSRMZMIUVWKQD-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.35
Rot. Bonds6

About N-[2-(3-propan-2-ylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-(3-propan-2-ylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 113100241) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is N-[2-(3-propan-2-ylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3-propan-2-ylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID113100241
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC NameN-[2-(3-propan-2-ylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)c1cccc(OCCNC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H21NO4/c1-13(2)14-4-3-5-16(10-14)22-9-8-20-19(21)15-6-7-17-18(11-15)24-12-23-17/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,20,21)
InChIKeyOLSRMZMIUVWKQD-UHFFFAOYSA-N
XLogP3.35
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-methoxyphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide
CID 113099800
1-(1,3-benzodioxol-5-yl)-3-[2-(3-propan-2-ylphenoxy)ethyl]urea
CID 112972484
3-chloro-N-[2-(3-propan-2-ylphenoxy)ethyl]benzamide
CID 113100237
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide
CID 113103071
N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-1,3-benzodioxole-5-carboxamide
CID 113101460
2-oxo-2-[2-(3-propan-2-ylphenoxy)ethylamino]acetic acid
CID 94690399
N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110793620
N-[2-(3-propan-2-ylphenoxy)ethyl]oxane-4-carboxamide
CID 113100261
N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 892533
N-[2-(3-methoxypropanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 108542767
1-tert-butyl-3-[2-(3-propan-2-ylphenoxy)ethyl]urea
CID 112972410
N-(4-bromopentyl)-1,3-benzodioxole-5-carboxamide
CID 114147566

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-propan-2-ylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(3-propan-2-ylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide (CID 113100241) is N-[2-(3-propan-2-ylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(3-propan-2-ylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(3-propan-2-ylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide is CC(C)c1cccc(OCCNC(=O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[2-(3-propan-2-ylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is OLSRMZMIUVWKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-13(2)14-4-3-5-16(10-14)22-9-8-20-19(21)15-6-7-17-18(11-15)24-12-23-17/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,20,21).
What are the key properties of N-[2-(3-propan-2-ylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-(3-propan-2-ylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 327.38 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-propan-2-ylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 113100241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).