N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide

C18H18ClNO4 — CID 113103071

IUPACN-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(OCCNC(=O)c2ccc3c(c2)OCO3)cc(C)c1Cl
InChIInChI=1S/C18H18ClNO4/c1-11-7-14(8-12(2)17(11)19)22-6-5-20-18(21)13-3-4-15-16(9-13)24-10-23-15/h3-4,7-9H,5-6,10H2,1-2H3,(H,20,21)
InChIKeyATGIUVXSVUGAQK-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.49
Rot. Bonds5

About N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 113103071) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID113103071
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC NameN-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(OCCNC(=O)c2ccc3c(c2)OCO3)cc(C)c1Cl
InChIInChI=1S/C18H18ClNO4/c1-11-7-14(8-12(2)17(11)19)22-6-5-20-18(21)13-3-4-15-16(9-13)24-10-23-15/h3-4,7-9H,5-6,10H2,1-2H3,(H,20,21)
InChIKeyATGIUVXSVUGAQK-UHFFFAOYSA-N
XLogP3.49
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.49
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
N-[2-(3-propan-2-ylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide
CID 113100241
N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-1,3-benzodioxole-5-carboxamide
CID 113101460
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 55747351
N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 892533
N-[2-(3-methoxypropanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 108542767
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea
CID 112975181
N-[2-(4-methylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110795037
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-chlorophenyl)acetamide
CID 30350371
N-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 108542972
ethyl N-[2-(1,3-benzodioxol-5-yloxy)ethyl]carbamate
CID 113101754

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide (CID 113103071) is N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide is Cc1cc(OCCNC(=O)c2ccc3c(c2)OCO3)cc(C)c1Cl.
What is the InChIKey of N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ATGIUVXSVUGAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-11-7-14(8-12(2)17(11)19)22-6-5-20-18(21)13-3-4-15-16(9-13)24-10-23-15/h3-4,7-9H,5-6,10H2,1-2H3,(H,20,21).
What are the key properties of N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 347.80 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 113103071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).