N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide

C16H15NO3 — CID 669595

IUPACN-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H15NO3/c18-16(17-9-8-12-4-2-1-3-5-12)13-6-7-14-15(10-13)20-11-19-14/h1-7,10H,8-9,11H2,(H,17,18)
InChIKeyKBJGLIJMWJNSKP-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.39
Rot. Bonds4

About N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide

N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 669595) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide
PubChem CID669595
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC NameN-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H15NO3/c18-16(17-9-8-12-4-2-1-3-5-12)13-6-7-14-15(10-13)20-11-19-14/h1-7,10H,8-9,11H2,(H,17,18)
InChIKeyKBJGLIJMWJNSKP-UHFFFAOYSA-N
XLogP2.39
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 45789647
Itopride
CID 3792
Itopride Hydrochloride
CID 129791
1,3-Benzodioxol-5-yl-1-piperidinylmethanone
CID 1370
N-(1,3-benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide
CID 831629
N-Ethylpentylone
CID 57359308
Ethylone
CID 57252245
N-(1-Propylbutyl)-1,3-benzodioxole-5-carboxamide
CID 22831877
2-Methylamino-1-(3,4-methylenedioxyphenyl)butan-1-one
CID 56843046
Pentylone
CID 60208608
N-cyclohexyl-1,3-benzodioxole-5-carboxamide
CID 669586
Benzo[1,3]dioxol-5-yl-(4-benzyl-piperidin-1-yl)-methanone
CID 669592

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide (CID 669595) is N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide is O=C(NCCc1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is KBJGLIJMWJNSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c18-16(17-9-8-12-4-2-1-3-5-12)13-6-7-14-15(10-13)20-11-19-14/h1-7,10H,8-9,11H2,(H,17,18).
What are the key properties of N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide?
N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 269.30 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 669595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).