[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone

C21H31N5O2 — CID 70771527

IUPAC[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone
SMILESCC(C1CCN(C(=O)c2ccc3nc(CO)[nH]c3c2)CC1)N1CCN(C)CC1
InChIInChI=1S/C21H31N5O2/c1-15(25-11-9-24(2)10-12-25)16-5-7-26(8-6-16)21(28)17-3-4-18-19(13-17)23-20(14-27)22-18/h3-4,13,15-16,27H,5-12,14H2,1-2H3,(H,22,23)
InChIKeyIULVGQSQOPFXFO-UHFFFAOYSA-N
MW385.51 g/mol
LogP1.54
Rot. Bonds4

About [2-(hydroxymethyl)-3H-benzimidazol-5-yl]-[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone

[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone (PubChem CID 70771527) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3H-benzimidazol-5-yl]-[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone
PubChem CID70771527
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone
SMILESCC(C1CCN(C(=O)c2ccc3nc(CO)[nH]c3c2)CC1)N1CCN(C)CC1
InChIInChI=1S/C21H31N5O2/c1-15(25-11-9-24(2)10-12-25)16-5-7-26(8-6-16)21(28)17-3-4-18-19(13-17)23-20(14-27)22-18/h3-4,13,15-16,27H,5-12,14H2,1-2H3,(H,22,23)
InChIKeyIULVGQSQOPFXFO-UHFFFAOYSA-N
XLogP1.54
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 70705426
1-benzofuran-5-yl-[4-[(1R)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone
CID 97134600
[4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]methanone
CID 74236011
ethane;(2-methyl-3H-benzimidazol-5-yl)-(4-methylpiperazin-1-yl)methanone
CID 144710536
[4-(furan-2-yl)phenyl]-[4-[(1R)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone
CID 97149202
(2-ethylpyrazol-3-yl)-[4-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone
CID 97156808
1-[4-(2-ethyl-3H-benzimidazole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 110800078
(2-ethylpyrazol-3-yl)-[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone
CID 70788415
methyl 4-(2-ethyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate
CID 110803344
propan-2-yl 4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate
CID 143658550
3-[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one
CID 70715383
[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
CID 70743628

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3H-benzimidazol-5-yl]-[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone?
The IUPAC name of [2-(hydroxymethyl)-3H-benzimidazol-5-yl]-[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone (CID 70771527) is [2-(hydroxymethyl)-3H-benzimidazol-5-yl]-[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone.
What is the SMILES notation for [2-(hydroxymethyl)-3H-benzimidazol-5-yl]-[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone?
The canonical SMILES for [2-(hydroxymethyl)-3H-benzimidazol-5-yl]-[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone is CC(C1CCN(C(=O)c2ccc3nc(CO)[nH]c3c2)CC1)N1CCN(C)CC1.
What is the InChIKey of [2-(hydroxymethyl)-3H-benzimidazol-5-yl]-[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone?
The InChIKey is IULVGQSQOPFXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-15(25-11-9-24(2)10-12-25)16-5-7-26(8-6-16)21(28)17-3-4-18-19(13-17)23-20(14-27)22-18/h3-4,13,15-16,27H,5-12,14H2,1-2H3,(H,22,23).
What are the key properties of [2-(hydroxymethyl)-3H-benzimidazol-5-yl]-[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone?
[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone has a molecular weight of 385.51 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-3H-benzimidazol-5-yl]-[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 70771527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).