ethyl 2-[6-(1H-benzimidazol-2-ylmethylcarbamoyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate

C23H25N3O3 — CID 140992125

IUPACethyl 2-[6-(1H-benzimidazol-2-ylmethylcarbamoyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate
SMILESCCOC(=O)CC1CCCc2cc(C(=O)NCc3nc4ccccc4[nH]3)ccc21
InChIInChI=1S/C23H25N3O3/c1-2-29-22(27)13-16-7-5-6-15-12-17(10-11-18(15)16)23(28)24-14-21-25-19-8-3-4-9-20(19)26-21/h3-4,8-12,16H,2,5-7,13-14H2,1H3,(H,24,28)(H,25,26)
InChIKeyYGGKLEFYQPQZQQ-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.87
Rot. Bonds6

About ethyl 2-[6-(1H-benzimidazol-2-ylmethylcarbamoyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate

ethyl 2-[6-(1H-benzimidazol-2-ylmethylcarbamoyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate (PubChem CID 140992125) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is ethyl 2-[6-(1H-benzimidazol-2-ylmethylcarbamoyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(1H-benzimidazol-2-ylmethylcarbamoyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate
PubChem CID140992125
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Nameethyl 2-[6-(1H-benzimidazol-2-ylmethylcarbamoyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate
SMILESCCOC(=O)CC1CCCc2cc(C(=O)NCc3nc4ccccc4[nH]3)ccc21
InChIInChI=1S/C23H25N3O3/c1-2-29-22(27)13-16-7-5-6-15-12-17(10-11-18(15)16)23(28)24-14-21-25-19-8-3-4-9-20(19)26-21/h3-4,8-12,16H,2,5-7,13-14H2,1H3,(H,24,28)(H,25,26)
InChIKeyYGGKLEFYQPQZQQ-UHFFFAOYSA-N
XLogP3.87
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[6-(1H-benzimidazol-2-ylmethylcarbamoyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate with MolForge

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 18105228
N-(1H-benzimidazol-2-ylmethyl)-3-fluoro-4-methylbenzamide
CID 18105208
ethyl N-(1H-benzimidazol-2-ylmethyl)carbamate
CID 18590006
ethyl 4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutanoate
CID 78910859
N-(1H-benzimidazol-2-ylmethyl)-2,3-diethylquinoxaline-6-carboxamide
CID 21008774
N-(1H-benzimidazol-2-ylmethyl)-3,5-dimethoxy-4-methylbenzamide
CID 51143940
ethyl 2-(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetate
CID 143248362
N-(1H-benzimidazol-2-ylmethyl)-3,5-dibromobenzamide
CID 103908650
N-(1H-benzimidazol-2-ylmethyl)-3-methoxy-4-propan-2-yloxybenzamide
CID 51143987
N-(1H-benzimidazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18105110
N-[3-(1H-benzimidazol-2-yl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 17474306
N-(1H-benzimidazol-2-ylmethyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 21008804

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(1H-benzimidazol-2-ylmethylcarbamoyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate?
The IUPAC name of ethyl 2-[6-(1H-benzimidazol-2-ylmethylcarbamoyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate (CID 140992125) is ethyl 2-[6-(1H-benzimidazol-2-ylmethylcarbamoyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(1H-benzimidazol-2-ylmethylcarbamoyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate?
The canonical SMILES for ethyl 2-[6-(1H-benzimidazol-2-ylmethylcarbamoyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate is CCOC(=O)CC1CCCc2cc(C(=O)NCc3nc4ccccc4[nH]3)ccc21.
What is the InChIKey of ethyl 2-[6-(1H-benzimidazol-2-ylmethylcarbamoyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate?
The InChIKey is YGGKLEFYQPQZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-2-29-22(27)13-16-7-5-6-15-12-17(10-11-18(15)16)23(28)24-14-21-25-19-8-3-4-9-20(19)26-21/h3-4,8-12,16H,2,5-7,13-14H2,1H3,(H,24,28)(H,25,26).
What are the key properties of ethyl 2-[6-(1H-benzimidazol-2-ylmethylcarbamoyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate?
ethyl 2-[6-(1H-benzimidazol-2-ylmethylcarbamoyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate has a molecular weight of 391.47 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(1H-benzimidazol-2-ylmethylcarbamoyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate is sourced from PubChem (CID 140992125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).