[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride

C21H31ClN4O — CID 120641164

IUPAC[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
SMILESCCc1nc2ccccc2n1C1CCN(C(=O)[C@H]2CCN[C@@H](C)C2)CC1.Cl
InChIInChI=1S/C21H30N4O.ClH/c1-3-20-23-18-6-4-5-7-19(18)25(20)17-9-12-24(13-10-17)21(26)16-8-11-22-15(2)14-16;/h4-7,15-17,22H,3,8-14H2,1-2H3;1H/t15-,16-;/m0./s1
InChIKeyFUEQRJOBRSPCJI-MOGJOVFKSA-N
MW390.96 g/mol
LogP3.57
Rot. Bonds3

About [4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride

[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride (PubChem CID 120641164) has the molecular formula C21H31ClN4O and a molecular weight of 390.96 g/mol. Its IUPAC name is [4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
PubChem CID120641164
Molecular FormulaC21H31ClN4O
Molecular Weight390.96 g/mol
Exact Mass390.22
IUPAC Name[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
SMILESCCc1nc2ccccc2n1C1CCN(C(=O)[C@H]2CCN[C@@H](C)C2)CC1.Cl
InChIInChI=1S/C21H30N4O.ClH/c1-3-20-23-18-6-4-5-7-19(18)25(20)17-9-12-24(13-10-17)21(26)16-8-11-22-15(2)14-16;/h4-7,15-17,22H,3,8-14H2,1-2H3;1H/t15-,16-;/m0./s1
InChIKeyFUEQRJOBRSPCJI-MOGJOVFKSA-N
XLogP3.57
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.96
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[4-(2-ethylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 75399301
(2R)-2-amino-1-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]propan-1-one;hydrochloride
CID 120873998
(2S)-2-amino-1-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]propan-1-one
CID 129393280
1-(4-acetylpiperazin-1-yl)-2-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]ethanone
CID 136520142
[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone
CID 127778417
1,3-dihydroisoindol-2-yl-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120631484
[(2S,4S)-2-methylpiperidin-4-yl]-[3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 120636549
2-ethyl-1-[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidin-4-yl]benzimidazole
CID 127733592
[(2S,4S)-2-methylpiperidin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone;hydrochloride
CID 120631837
4-bromo-5-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-2-methylpyridazin-3-one
CID 133445384
2-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]quinoline
CID 133445520
[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120637111

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
The IUPAC name of [4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride (CID 120641164) is [4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride.
What is the SMILES notation for [4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
The canonical SMILES for [4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride is CCc1nc2ccccc2n1C1CCN(C(=O)[C@H]2CCN[C@@H](C)C2)CC1.Cl.
What is the InChIKey of [4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
The InChIKey is FUEQRJOBRSPCJI-MOGJOVFKSA-N. The full InChI is InChI=1S/C21H30N4O.ClH/c1-3-20-23-18-6-4-5-7-19(18)25(20)17-9-12-24(13-10-17)21(26)16-8-11-22-15(2)14-16;/h4-7,15-17,22H,3,8-14H2,1-2H3;1H/t15-,16-;/m0./s1.
What are the key properties of [4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride has a molecular weight of 390.96 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride is sourced from PubChem (CID 120641164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).