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

C18H19NO5 — CID 110794272

IUPACN-[(2,5-dimethoxy-4-methylphenyl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1cc(CNC(=O)c2ccc3c(c2)OCO3)c(OC)cc1C
InChIInChI=1S/C18H19NO5/c1-11-6-16(22-3)13(8-15(11)21-2)9-19-18(20)12-4-5-14-17(7-12)24-10-23-14/h4-8H,9-10H2,1-3H3,(H,19,20)
InChIKeyKZGQCSMMVVDAIA-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.67
Rot. Bonds5

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

N-[(2,5-dimethoxy-4-methylphenyl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 110794272) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is N-[(2,5-dimethoxy-4-methylphenyl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(2,5-dimethoxy-4-methylphenyl)methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID110794272
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC NameN-[(2,5-dimethoxy-4-methylphenyl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1cc(CNC(=O)c2ccc3c(c2)OCO3)c(OC)cc1C
InChIInChI=1S/C18H19NO5/c1-11-6-16(22-3)13(8-15(11)21-2)9-19-18(20)12-4-5-14-17(7-12)24-10-23-14/h4-8H,9-10H2,1-3H3,(H,19,20)
InChIKeyKZGQCSMMVVDAIA-UHFFFAOYSA-N
XLogP2.67
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-chloro-2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110793489
N-[(5-ethyl-2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110793911
N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110793620
N-[(2-methoxy-3,5-dimethylphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110794166
[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 27928656
N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110794338
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-2,5-dimethylphenyl)acetamide
CID 110767985
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methoxy-4-methylbenzamide
CID 27761365
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
N-[(1,2,5-trimethylpyrrol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110642046
methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
CID 139769422

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxy-4-methylphenyl)methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(2,5-dimethoxy-4-methylphenyl)methyl]-1,3-benzodioxole-5-carboxamide (CID 110794272) is N-[(2,5-dimethoxy-4-methylphenyl)methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(2,5-dimethoxy-4-methylphenyl)methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(2,5-dimethoxy-4-methylphenyl)methyl]-1,3-benzodioxole-5-carboxamide is COc1cc(CNC(=O)c2ccc3c(c2)OCO3)c(OC)cc1C.
What is the InChIKey of N-[(2,5-dimethoxy-4-methylphenyl)methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is KZGQCSMMVVDAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-11-6-16(22-3)13(8-15(11)21-2)9-19-18(20)12-4-5-14-17(7-12)24-10-23-14/h4-8H,9-10H2,1-3H3,(H,19,20).
What are the key properties of N-[(2,5-dimethoxy-4-methylphenyl)methyl]-1,3-benzodioxole-5-carboxamide?
N-[(2,5-dimethoxy-4-methylphenyl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 329.35 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxy-4-methylphenyl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 110794272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).