2-(1,3-benzodioxol-5-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide

C24H28N4O3 — CID 42780885

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESCn1c(CN(CCN2CCCC2)C(=O)Cc2ccc3c(c2)OCO3)nc2ccccc21
InChIInChI=1S/C24H28N4O3/c1-26-20-7-3-2-6-19(20)25-23(26)16-28(13-12-27-10-4-5-11-27)24(29)15-18-8-9-21-22(14-18)31-17-30-21/h2-3,6-9,14H,4-5,10-13,15-17H2,1H3
InChIKeyYPKJCMHYOZZQDR-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.97
Rot. Bonds7

About 2-(1,3-benzodioxol-5-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide

2-(1,3-benzodioxol-5-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide (PubChem CID 42780885) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
PubChem CID42780885
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESCn1c(CN(CCN2CCCC2)C(=O)Cc2ccc3c(c2)OCO3)nc2ccccc21
InChIInChI=1S/C24H28N4O3/c1-26-20-7-3-2-6-19(20)25-23(26)16-28(13-12-27-10-4-5-11-27)24(29)15-18-8-9-21-22(14-18)31-17-30-21/h2-3,6-9,14H,4-5,10-13,15-17H2,1H3
InChIKeyYPKJCMHYOZZQDR-UHFFFAOYSA-N
XLogP2.97
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-(3-phenylphenyl)-3-piperidin-1-ylpropanamide
CID 4151500
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CID 79753927
N-(1,3-benzodioxol-5-ylmethyl)-N-(2-morpholin-4-ylethyl)benzamide
CID 42724305
N-[(4-tert-butylphenyl)methyl]-2-phenyl-N-(2-piperidin-1-ylethyl)acetamide
CID 42697562
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 25325137
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]acetamide
CID 86207401
2-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]-1-[(4-bromophenyl)methyl]benzimidazole
CID 10311719
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methylindol-2-yl)methanone
CID 6733619
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1R)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]acetamide
CID 124848157
3-(1,3-benzodioxol-5-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]propanamide
CID 51277028
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine
CID 12816916
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide (CID 42780885) is 2-(1,3-benzodioxol-5-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide is Cn1c(CN(CCN2CCCC2)C(=O)Cc2ccc3c(c2)OCO3)nc2ccccc21.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The InChIKey is YPKJCMHYOZZQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-26-20-7-3-2-6-19(20)25-23(26)16-28(13-12-27-10-4-5-11-27)24(29)15-18-8-9-21-22(14-18)31-17-30-21/h2-3,6-9,14H,4-5,10-13,15-17H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
2-(1,3-benzodioxol-5-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide has a molecular weight of 420.51 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide is sourced from PubChem (CID 42780885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).