N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzamide

C16H15NO4 — CID 789880

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H15NO4/c1-19-13-5-3-12(4-6-13)16(18)17-9-11-2-7-14-15(8-11)21-10-20-14/h2-8H,9-10H2,1H3,(H,17,18)
InChIKeyCTKBDPPSXIVRIW-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.35
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzamide

N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzamide (PubChem CID 789880) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzamide
PubChem CID789880
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H15NO4/c1-19-13-5-3-12(4-6-13)16(18)17-9-11-2-7-14-15(8-11)21-10-20-14/h2-8H,9-10H2,1H3,(H,17,18)
InChIKeyCTKBDPPSXIVRIW-UHFFFAOYSA-N
XLogP2.35
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Itopride
CID 3792
Allocryptopine
CID 98570
Itopride Hydrochloride
CID 129791
Cryptopine
CID 72616
1,3-Benzodioxol-5-yl-1-piperidinylmethanone
CID 1370
N-(1,3-benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide
CID 831629
Ethylone
CID 57252245
N-(1-Propylbutyl)-1,3-benzodioxole-5-carboxamide
CID 22831877
N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide
CID 669595
N-cyclohexyl-1,3-benzodioxole-5-carboxamide
CID 669586
Benzo[1,3]dioxol-5-yl-(4-benzyl-piperidin-1-yl)-methanone
CID 669592
N-(1,3-benzodioxol-5-ylmethyl)-2-chlorobenzamide
CID 689241

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzamide (CID 789880) is N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzamide is COc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzamide?
The InChIKey is CTKBDPPSXIVRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-19-13-5-3-12(4-6-13)16(18)17-9-11-2-7-14-15(8-11)21-10-20-14/h2-8H,9-10H2,1H3,(H,17,18).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzamide has a molecular weight of 285.30 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzamide is sourced from PubChem (CID 789880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).