3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(8-methylimidazo[1,2-a]pyridin-3-yl)propanamide

C29H31N3O5 — CID 42783807

IUPAC3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(8-methylimidazo[1,2-a]pyridin-3-yl)propanamide
SMILESCOc1ccc(CCN(C)C(=O)CC(c2ccc3c(c2)OCO3)c2cnc3c(C)cccn23)cc1OC
InChIInChI=1S/C29H31N3O5/c1-19-6-5-12-32-23(17-30-29(19)32)22(21-8-10-25-27(15-21)37-18-36-25)16-28(33)31(2)13-11-20-7-9-24(34-3)26(14-20)35-4/h5-10,12,14-15,17,22H,11,13,16,18H2,1-4H3
InChIKeyHJUBTRLQMCKIOZ-UHFFFAOYSA-N
MW501.58 g/mol
LogP4.61
Rot. Bonds9

About 3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(8-methylimidazo[1,2-a]pyridin-3-yl)propanamide

3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(8-methylimidazo[1,2-a]pyridin-3-yl)propanamide (PubChem CID 42783807) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(8-methylimidazo[1,2-a]pyridin-3-yl)propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(8-methylimidazo[1,2-a]pyridin-3-yl)propanamide
PubChem CID42783807
Molecular FormulaC29H31N3O5
Molecular Weight501.58 g/mol
Exact Mass501.23
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(8-methylimidazo[1,2-a]pyridin-3-yl)propanamide
SMILESCOc1ccc(CCN(C)C(=O)CC(c2ccc3c(c2)OCO3)c2cnc3c(C)cccn23)cc1OC
InChIInChI=1S/C29H31N3O5/c1-19-6-5-12-32-23(17-30-29(19)32)22(21-8-10-25-27(15-21)37-18-36-25)16-28(33)31(2)13-11-20-7-9-24(34-3)26(14-20)35-4/h5-10,12,14-15,17,22H,11,13,16,18H2,1-4H3
InChIKeyHJUBTRLQMCKIOZ-UHFFFAOYSA-N
XLogP4.61
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(dimethylamino)phenyl]-3-(8-methylimidazo[1,2-a]pyridin-3-yl)propanamide
CID 5072076
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(7-methylimidazo[1,2-a]pyridin-3-yl)-3-phenylpropanamide
CID 4119452
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(7-methylimidazo[1,2-a]pyridin-3-yl)-3-(2-methylphenyl)propanamide
CID 5154471
3-(1,3-benzodioxol-5-yl)-3-imidazo[1,2-a]pyridin-3-yl-N,N-dipropylpropanamide
CID 4150123
3-(1,3-benzodioxol-5-yl)-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 42783800
1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenyl)urea
CID 42723895
ethyl 4-[3-(1,3-benzodioxol-5-yl)-3-imidazo[1,2-a]pyridin-3-ylpropanoyl]piperazine-1-carboxylate
CID 42782057
3-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide
CID 45247426
1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)urea
CID 42723892
(3S)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylindol-3-yl)propanamide
CID 93122532
3-(2-methoxyphenyl)-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-1-morpholin-4-ylpropan-1-one
CID 42783751
(3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-3-phenylpropanamide
CID 42097118

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(8-methylimidazo[1,2-a]pyridin-3-yl)propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(8-methylimidazo[1,2-a]pyridin-3-yl)propanamide (CID 42783807) is 3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(8-methylimidazo[1,2-a]pyridin-3-yl)propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(8-methylimidazo[1,2-a]pyridin-3-yl)propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(8-methylimidazo[1,2-a]pyridin-3-yl)propanamide is COc1ccc(CCN(C)C(=O)CC(c2ccc3c(c2)OCO3)c2cnc3c(C)cccn23)cc1OC.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(8-methylimidazo[1,2-a]pyridin-3-yl)propanamide?
The InChIKey is HJUBTRLQMCKIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-19-6-5-12-32-23(17-30-29(19)32)22(21-8-10-25-27(15-21)37-18-36-25)16-28(33)31(2)13-11-20-7-9-24(34-3)26(14-20)35-4/h5-10,12,14-15,17,22H,11,13,16,18H2,1-4H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(8-methylimidazo[1,2-a]pyridin-3-yl)propanamide?
3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(8-methylimidazo[1,2-a]pyridin-3-yl)propanamide has a molecular weight of 501.58 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(8-methylimidazo[1,2-a]pyridin-3-yl)propanamide is sourced from PubChem (CID 42783807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).