[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone

C21H31N5O — CID 124820717

IUPAC[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCCn1c(CN2CCC[C@H](C(=O)N3CCN(C)CC3)C2)nc2ccccc21
InChIInChI=1S/C21H31N5O/c1-3-26-19-9-5-4-8-18(19)22-20(26)16-24-10-6-7-17(15-24)21(27)25-13-11-23(2)12-14-25/h4-5,8-9,17H,3,6-7,10-16H2,1-2H3/t17-/m0/s1
InChIKeyUXVSQGBQTKKEPA-KRWDZBQOSA-N
MW369.51 g/mol
LogP2.04
Rot. Bonds4

About [(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone

[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 124820717) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is [(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID124820717
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCCn1c(CN2CCC[C@H](C(=O)N3CCN(C)CC3)C2)nc2ccccc21
InChIInChI=1S/C21H31N5O/c1-3-26-19-9-5-4-8-18(19)22-20(26)16-24-10-6-7-17(15-24)21(27)25-13-11-23(2)12-14-25/h4-5,8-9,17H,3,6-7,10-16H2,1-2H3/t17-/m0/s1
InChIKeyUXVSQGBQTKKEPA-KRWDZBQOSA-N
XLogP2.04
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 124805524
(4-benzhydrylpiperazin-1-yl)-[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124831139
[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 124913693
[4-(3-chlorophenyl)piperazin-1-yl]-[(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124831134
[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124830643
[4-(2,5-dichlorophenyl)piperazin-1-yl]-[(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124830810
[(3R)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 124813623
(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]-N-phenylpiperidine-3-carboxamide
CID 124831148
(4-butylpiperazin-1-yl)-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone
CID 124824788
[(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 29185395
(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 124831271
(4-butylpiperazin-1-yl)-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124822047

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 124820717) is [(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone is CCn1c(CN2CCC[C@H](C(=O)N3CCN(C)CC3)C2)nc2ccccc21.
What is the InChIKey of [(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is UXVSQGBQTKKEPA-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H31N5O/c1-3-26-19-9-5-4-8-18(19)22-20(26)16-24-10-6-7-17(15-24)21(27)25-13-11-23(2)12-14-25/h4-5,8-9,17H,3,6-7,10-16H2,1-2H3/t17-/m0/s1.
What are the key properties of [(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 369.51 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 124820717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).