N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)ethyl]-2-(2,5,6-trimethylbenzimidazol-1-yl)acetamide

C24H30N4O3 — CID 46971109

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)ethyl]-2-(2,5,6-trimethylbenzimidazol-1-yl)acetamide
SMILESCc1cc2nc(C)n(CC(=O)N(CCN(C)C)Cc3ccc4c(c3)OCO4)c2cc1C
InChIInChI=1S/C24H30N4O3/c1-16-10-20-21(11-17(16)2)28(18(3)25-20)14-24(29)27(9-8-26(4)5)13-19-6-7-22-23(12-19)31-15-30-22/h6-7,10-12H,8-9,13-15H2,1-5H3
InChIKeyBRAUZHKRULJPTI-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.28
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)ethyl]-2-(2,5,6-trimethylbenzimidazol-1-yl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)ethyl]-2-(2,5,6-trimethylbenzimidazol-1-yl)acetamide (PubChem CID 46971109) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)ethyl]-2-(2,5,6-trimethylbenzimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)ethyl]-2-(2,5,6-trimethylbenzimidazol-1-yl)acetamide
PubChem CID46971109
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)ethyl]-2-(2,5,6-trimethylbenzimidazol-1-yl)acetamide
SMILESCc1cc2nc(C)n(CC(=O)N(CCN(C)C)Cc3ccc4c(c3)OCO4)c2cc1C
InChIInChI=1S/C24H30N4O3/c1-16-10-20-21(11-17(16)2)28(18(3)25-20)14-24(29)27(9-8-26(4)5)13-19-6-7-22-23(12-19)31-15-30-22/h6-7,10-12H,8-9,13-15H2,1-5H3
InChIKeyBRAUZHKRULJPTI-UHFFFAOYSA-N
XLogP3.28
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(1,3-benzodioxol-5-yl)acetyl]-[2-(dimethylamino)ethyl]amino]acetic acid
CID 119346796
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-[2-(dimethylamino)ethyl]-1-methylindole-2-carboxamide;hydrochloride
CID 171667414
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 9341742
2-(1,3-benzodioxol-5-yl)-N-(2-methyl-1-propylbenzimidazol-5-yl)acetamide
CID 131951300
N-(1,3-benzodioxol-5-ylmethyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-ethylacetamide
CID 8806585
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide
CID 54874683
2-[1,3-benzodioxole-5-carbonyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 103802773
benzyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 70700680
N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentyl-N-ethylacetamide
CID 78801312
2-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 115573207
N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]propanamide
CID 1458883

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)ethyl]-2-(2,5,6-trimethylbenzimidazol-1-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)ethyl]-2-(2,5,6-trimethylbenzimidazol-1-yl)acetamide (CID 46971109) is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)ethyl]-2-(2,5,6-trimethylbenzimidazol-1-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)ethyl]-2-(2,5,6-trimethylbenzimidazol-1-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)ethyl]-2-(2,5,6-trimethylbenzimidazol-1-yl)acetamide is Cc1cc2nc(C)n(CC(=O)N(CCN(C)C)Cc3ccc4c(c3)OCO4)c2cc1C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)ethyl]-2-(2,5,6-trimethylbenzimidazol-1-yl)acetamide?
The InChIKey is BRAUZHKRULJPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-16-10-20-21(11-17(16)2)28(18(3)25-20)14-24(29)27(9-8-26(4)5)13-19-6-7-22-23(12-19)31-15-30-22/h6-7,10-12H,8-9,13-15H2,1-5H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)ethyl]-2-(2,5,6-trimethylbenzimidazol-1-yl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)ethyl]-2-(2,5,6-trimethylbenzimidazol-1-yl)acetamide has a molecular weight of 422.53 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)ethyl]-2-(2,5,6-trimethylbenzimidazol-1-yl)acetamide is sourced from PubChem (CID 46971109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).