N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide

C18H19NO5 — CID 18111575

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(CN(C)C(=O)c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C18H19NO5/c1-19(10-12-4-6-14(21-2)16(8-12)22-3)18(20)13-5-7-15-17(9-13)24-11-23-15/h4-9H,10-11H2,1-3H3
InChIKeyBFPBUFIUNDTMBA-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.70
Rot. Bonds5

About N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide

N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide (PubChem CID 18111575) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
PubChem CID18111575
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(CN(C)C(=O)c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C18H19NO5/c1-19(10-12-4-6-14(21-2)16(8-12)22-3)18(20)13-5-7-15-17(9-13)24-11-23-15/h4-9H,10-11H2,1-3H3
InChIKeyBFPBUFIUNDTMBA-UHFFFAOYSA-N
XLogP2.70
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-(methoxymethyl)-N-methylbenzamide
CID 30510128
N-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethoxy-N-methylbenzamide
CID 110753656
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-fluoro-4-methoxy-N-methylbenzamide
CID 17447067
4-amino-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbenzamide
CID 10424874
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide
CID 46653258
2-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]-2-ethoxyphenoxy]acetic acid
CID 119179699
3-N-(1,3-benzodioxol-5-ylmethyl)-3-N-methylbenzene-1,3-dicarboxamide
CID 35710064
4-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenoxy]benzamide
CID 56545342
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 30509695
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515
N-[(4-chlorophenyl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 28632210
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dichloro-N-methylbenzamide
CID 27863693

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide (CID 18111575) is N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide is COc1ccc(CN(C)C(=O)c2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is BFPBUFIUNDTMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-19(10-12-4-6-14(21-2)16(8-12)22-3)18(20)13-5-7-15-17(9-13)24-11-23-15/h4-9H,10-11H2,1-3H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 329.35 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 18111575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).