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

C17H17NO3 — CID 110795037

IUPACN-[2-(4-methylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(CCNC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H17NO3/c1-12-2-4-13(5-3-12)8-9-18-17(19)14-6-7-15-16(10-14)21-11-20-15/h2-7,10H,8-9,11H2,1H3,(H,18,19)
InChIKeyXHFMMHPVCUWCGZ-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.70
Rot. Bonds4

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

N-[2-(4-methylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 110795037) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID110795037
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC NameN-[2-(4-methylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(CCNC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H17NO3/c1-12-2-4-13(5-3-12)8-9-18-17(19)14-6-7-15-16(10-14)21-11-20-15/h2-7,10H,8-9,11H2,1H3,(H,18,19)
InChIKeyXHFMMHPVCUWCGZ-UHFFFAOYSA-N
XLogP2.70
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 110641097
N-[2-(1,3-benzodioxol-5-yl)ethyl]naphthalene-2-carboxamide
CID 18117805
N-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 113095660
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(dimethylsulfamoyl)-4-methylbenzamide
CID 110601253
N-[4-(4-fluorophenyl)butyl]-1,3-benzodioxole-5-carboxamide
CID 110288748
N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 16547660
N-[2-(1,3-benzoxazol-6-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110796048
N-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110796294
N-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-3-oxopropyl]-3-methylbenzamide
CID 18117738
N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 892533
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 32964700
N-[2-(2-methyl-1,3-oxazol-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110743046

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(4-methylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide (CID 110795037) is N-[2-(4-methylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(4-methylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(4-methylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide is Cc1ccc(CCNC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is XHFMMHPVCUWCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-12-2-4-13(5-3-12)8-9-18-17(19)14-6-7-15-16(10-14)21-11-20-15/h2-7,10H,8-9,11H2,1H3,(H,18,19).
What are the key properties of N-[2-(4-methylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-(4-methylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 283.33 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 110795037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).