2-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1-methylbenzimidazole

C22H25N5 — CID 93242524

IUPAC2-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1-methylbenzimidazole
SMILESCn1c(CN2CCC[C@@H](Cc3nc4ccccc4[nH]3)C2)nc2ccccc21
InChIInChI=1S/C22H25N5/c1-26-20-11-5-4-10-19(20)25-22(26)15-27-12-6-7-16(14-27)13-21-23-17-8-2-3-9-18(17)24-21/h2-5,8-11,16H,6-7,12-15H2,1H3,(H,23,24)/t16-/m0/s1
InChIKeyPJSVDKMZZISKCI-INIZCTEOSA-N
MW359.48 g/mol
LogP3.90
Rot. Bonds4

About 2-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1-methylbenzimidazole

2-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1-methylbenzimidazole (PubChem CID 93242524) has the molecular formula C22H25N5 and a molecular weight of 359.48 g/mol. Its IUPAC name is 2-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1-methylbenzimidazole
PubChem CID93242524
Molecular FormulaC22H25N5
Molecular Weight359.48 g/mol
Exact Mass359.21
IUPAC Name2-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1-methylbenzimidazole
SMILESCn1c(CN2CCC[C@@H](Cc3nc4ccccc4[nH]3)C2)nc2ccccc21
InChIInChI=1S/C22H25N5/c1-26-20-11-5-4-10-19(20)25-22(26)15-27-12-6-7-16(14-27)13-21-23-17-8-2-3-9-18(17)24-21/h2-5,8-11,16H,6-7,12-15H2,1H3,(H,23,24)/t16-/m0/s1
InChIKeyPJSVDKMZZISKCI-INIZCTEOSA-N
XLogP3.90
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]methyl]-1H-benzimidazole
CID 46981222
1-methyl-2-[[(3S)-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]benzimidazole
CID 124992897
3-[[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methyl]pyrazin-2-amine
CID 125024022
2-[[(3S)-1-(thiophen-3-ylmethyl)piperidin-3-yl]methyl]-1H-benzimidazole
CID 95725288
5-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-2-methyl-1,3-thiazole
CID 92628816
1-[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-N-methylmethanamine
CID 61204225
5-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]quinoxaline
CID 95728190
N-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]methyl]propan-2-amine
CID 63241392
2-[3-[[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]phenyl]ethanamine
CID 56900334
2-[[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 134702211
N-[[1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methyl]-1-phenylmethanesulfonamide
CID 45198431
1-methyl-2-[[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]benzimidazole
CID 71926955

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1-methylbenzimidazole?
The IUPAC name of 2-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1-methylbenzimidazole (CID 93242524) is 2-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1-methylbenzimidazole.
What is the SMILES notation for 2-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1-methylbenzimidazole?
The canonical SMILES for 2-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1-methylbenzimidazole is Cn1c(CN2CCC[C@@H](Cc3nc4ccccc4[nH]3)C2)nc2ccccc21.
What is the InChIKey of 2-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1-methylbenzimidazole?
The InChIKey is PJSVDKMZZISKCI-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N5/c1-26-20-11-5-4-10-19(20)25-22(26)15-27-12-6-7-16(14-27)13-21-23-17-8-2-3-9-18(17)24-21/h2-5,8-11,16H,6-7,12-15H2,1H3,(H,23,24)/t16-/m0/s1.
What are the key properties of 2-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1-methylbenzimidazole?
2-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1-methylbenzimidazole has a molecular weight of 359.48 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1-methylbenzimidazole is sourced from PubChem (CID 93242524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).