N-[(1,2,5-trimethylpyrrol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide

C16H18N2O3 — CID 110642046

IUPACN-[(1,2,5-trimethylpyrrol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(CNC(=O)c2ccc3c(c2)OCO3)c(C)n1C
InChIInChI=1S/C16H18N2O3/c1-10-6-13(11(2)18(10)3)8-17-16(19)12-4-5-14-15(7-12)21-9-20-14/h4-7H,8-9H2,1-3H3,(H,17,19)
InChIKeySNOQJIOCNRFZQK-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.30
Rot. Bonds3

About N-[(1,2,5-trimethylpyrrol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide

N-[(1,2,5-trimethylpyrrol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 110642046) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-[(1,2,5-trimethylpyrrol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(1,2,5-trimethylpyrrol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID110642046
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC NameN-[(1,2,5-trimethylpyrrol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(CNC(=O)c2ccc3c(c2)OCO3)c(C)n1C
InChIInChI=1S/C16H18N2O3/c1-10-6-13(11(2)18(10)3)8-17-16(19)12-4-5-14-15(7-12)21-9-20-14/h4-7H,8-9H2,1-3H3,(H,17,19)
InChIKeySNOQJIOCNRFZQK-UHFFFAOYSA-N
XLogP2.30
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110794338
N-[(1-methyltetrazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110866965
N-[(2,5-dimethoxy-4-methylphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110794272
N-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110796248
N-[(2-methoxy-3,5-dimethylphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110794166
N-[[4-(hydroxymethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 107231683
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110660300
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 47044607
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 19294800
N-[[4-(aminomethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 60918410
N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 892533

Frequently Asked Questions

What is the IUPAC name of N-[(1,2,5-trimethylpyrrol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(1,2,5-trimethylpyrrol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (CID 110642046) is N-[(1,2,5-trimethylpyrrol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(1,2,5-trimethylpyrrol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(1,2,5-trimethylpyrrol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide is Cc1cc(CNC(=O)c2ccc3c(c2)OCO3)c(C)n1C.
What is the InChIKey of N-[(1,2,5-trimethylpyrrol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is SNOQJIOCNRFZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-10-6-13(11(2)18(10)3)8-17-16(19)12-4-5-14-15(7-12)21-9-20-14/h4-7H,8-9H2,1-3H3,(H,17,19).
What are the key properties of N-[(1,2,5-trimethylpyrrol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?
N-[(1,2,5-trimethylpyrrol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 286.33 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,2,5-trimethylpyrrol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 110642046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).