2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-N-(1-ethyl-3-methylpyrazol-4-yl)acetamide

C21H28N6O — CID 46980656

IUPAC2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-N-(1-ethyl-3-methylpyrazol-4-yl)acetamide
SMILESCCn1cc(NC(=O)CN2CCCC(Cc3nc4ccccc4[nH]3)C2)c(C)n1
InChIInChI=1S/C21H28N6O/c1-3-27-13-19(15(2)25-27)24-21(28)14-26-10-6-7-16(12-26)11-20-22-17-8-4-5-9-18(17)23-20/h4-5,8-9,13,16H,3,6-7,10-12,14H2,1-2H3,(H,22,23)(H,24,28)
InChIKeyMVNHBXSGMNVMFE-UHFFFAOYSA-N
MW380.50 g/mol
LogP2.98
Rot. Bonds6

About 2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-N-(1-ethyl-3-methylpyrazol-4-yl)acetamide

2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-N-(1-ethyl-3-methylpyrazol-4-yl)acetamide (PubChem CID 46980656) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-N-(1-ethyl-3-methylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-N-(1-ethyl-3-methylpyrazol-4-yl)acetamide
PubChem CID46980656
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-N-(1-ethyl-3-methylpyrazol-4-yl)acetamide
SMILESCCn1cc(NC(=O)CN2CCCC(Cc3nc4ccccc4[nH]3)C2)c(C)n1
InChIInChI=1S/C21H28N6O/c1-3-27-13-19(15(2)25-27)24-21(28)14-26-10-6-7-16(12-26)11-20-22-17-8-4-5-9-18(17)23-20/h4-5,8-9,13,16H,3,6-7,10-12,14H2,1-2H3,(H,22,23)(H,24,28)
InChIKeyMVNHBXSGMNVMFE-UHFFFAOYSA-N
XLogP2.98
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-N-(1,5-dimethylpyrazol-4-yl)acetamide
CID 93242219
(2R)-2-(1H-benzimidazol-2-yl)-N-(1-ethyl-3-methylpyrazol-4-yl)piperidine-1-carboxamide
CID 97434031
2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]methyl]-1H-benzimidazole
CID 46981222
4-[2-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 93242478
2-[[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 134702211
[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone
CID 97145071
2-[[(3S)-1-(thiophen-3-ylmethyl)piperidin-3-yl]methyl]-1H-benzimidazole
CID 95725288
2-[[1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]methyl]-1H-benzimidazole
CID 91837439
5-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-2-methyl-1,3-thiazole
CID 92628816
1-[2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-4-methylpyrimidin-5-yl]ethanone
CID 72870241
2-[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-N-carbamoylacetamide
CID 122155584
2-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1-methylbenzimidazole
CID 93242524

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-N-(1-ethyl-3-methylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-N-(1-ethyl-3-methylpyrazol-4-yl)acetamide (CID 46980656) is 2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-N-(1-ethyl-3-methylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-N-(1-ethyl-3-methylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-N-(1-ethyl-3-methylpyrazol-4-yl)acetamide is CCn1cc(NC(=O)CN2CCCC(Cc3nc4ccccc4[nH]3)C2)c(C)n1.
What is the InChIKey of 2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-N-(1-ethyl-3-methylpyrazol-4-yl)acetamide?
The InChIKey is MVNHBXSGMNVMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c1-3-27-13-19(15(2)25-27)24-21(28)14-26-10-6-7-16(12-26)11-20-22-17-8-4-5-9-18(17)23-20/h4-5,8-9,13,16H,3,6-7,10-12,14H2,1-2H3,(H,22,23)(H,24,28).
What are the key properties of 2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-N-(1-ethyl-3-methylpyrazol-4-yl)acetamide?
2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-N-(1-ethyl-3-methylpyrazol-4-yl)acetamide has a molecular weight of 380.50 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-N-(1-ethyl-3-methylpyrazol-4-yl)acetamide is sourced from PubChem (CID 46980656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).