N-[3-(4-chlorophenoxy)propyl]-N-methyl-1,3-benzodioxole-4-carboxamide

C18H18ClNO4 — CID 55898097

IUPACN-[3-(4-chlorophenoxy)propyl]-N-methyl-1,3-benzodioxole-4-carboxamide
SMILESCN(CCCOc1ccc(Cl)cc1)C(=O)c1cccc2c1OCO2
InChIInChI=1S/C18H18ClNO4/c1-20(10-3-11-22-14-8-6-13(19)7-9-14)18(21)15-4-2-5-16-17(15)24-12-23-16/h2,4-9H,3,10-12H2,1H3
InChIKeyCVNQVBPMEKNINU-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.61
Rot. Bonds6

About N-[3-(4-chlorophenoxy)propyl]-N-methyl-1,3-benzodioxole-4-carboxamide

N-[3-(4-chlorophenoxy)propyl]-N-methyl-1,3-benzodioxole-4-carboxamide (PubChem CID 55898097) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is N-[3-(4-chlorophenoxy)propyl]-N-methyl-1,3-benzodioxole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenoxy)propyl]-N-methyl-1,3-benzodioxole-4-carboxamide
PubChem CID55898097
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC NameN-[3-(4-chlorophenoxy)propyl]-N-methyl-1,3-benzodioxole-4-carboxamide
SMILESCN(CCCOc1ccc(Cl)cc1)C(=O)c1cccc2c1OCO2
InChIInChI=1S/C18H18ClNO4/c1-20(10-3-11-22-14-8-6-13(19)7-9-14)18(21)15-4-2-5-16-17(15)24-12-23-16/h2,4-9H,3,10-12H2,1H3
InChIKeyCVNQVBPMEKNINU-UHFFFAOYSA-N
XLogP3.61
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1,3-benzodioxole-4-carbonyl(methyl)amino]propanoic acid
CID 110834806
N-[3-(4-chlorophenoxy)propyl]-N-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 47067363
N-methyl-N-(3-methylbutyl)-1,3-benzodioxole-4-carboxamide
CID 87020392
N-[2-(4-chlorophenoxy)ethyl]-N,2,3-trimethylbenzamide
CID 112792732
(4-propoxyphenyl) 1,3-benzodioxole-4-carboxylate
CID 55861432
N-butyl-N-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 52773193
N-[2-(4-chlorophenoxy)ethyl]-2-hydroxy-3-methoxy-N-methylbenzamide
CID 112792660
N-(3-methoxypropyl)-1,3-benzodioxole-4-carboxamide
CID 110699403
1-amino-N-[3-(4-chlorophenoxy)propyl]-N-methylcyclopropane-1-carboxamide;hydrochloride
CID 119739903
N-[3-(4-chlorophenoxy)propyl]-N-methyl-2-(methylamino)acetamide;hydrochloride
CID 119739919
3-chloro-N-[2-(4-chlorophenoxy)ethyl]-N-methylpyridine-4-carboxamide
CID 66482556
3-[3-(4-chlorophenoxy)propyl-methylamino]propanoic acid
CID 19816774

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenoxy)propyl]-N-methyl-1,3-benzodioxole-4-carboxamide?
The IUPAC name of N-[3-(4-chlorophenoxy)propyl]-N-methyl-1,3-benzodioxole-4-carboxamide (CID 55898097) is N-[3-(4-chlorophenoxy)propyl]-N-methyl-1,3-benzodioxole-4-carboxamide.
What is the SMILES notation for N-[3-(4-chlorophenoxy)propyl]-N-methyl-1,3-benzodioxole-4-carboxamide?
The canonical SMILES for N-[3-(4-chlorophenoxy)propyl]-N-methyl-1,3-benzodioxole-4-carboxamide is CN(CCCOc1ccc(Cl)cc1)C(=O)c1cccc2c1OCO2.
What is the InChIKey of N-[3-(4-chlorophenoxy)propyl]-N-methyl-1,3-benzodioxole-4-carboxamide?
The InChIKey is CVNQVBPMEKNINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-20(10-3-11-22-14-8-6-13(19)7-9-14)18(21)15-4-2-5-16-17(15)24-12-23-16/h2,4-9H,3,10-12H2,1H3.
What are the key properties of N-[3-(4-chlorophenoxy)propyl]-N-methyl-1,3-benzodioxole-4-carboxamide?
N-[3-(4-chlorophenoxy)propyl]-N-methyl-1,3-benzodioxole-4-carboxamide has a molecular weight of 347.80 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenoxy)propyl]-N-methyl-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 55898097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).