1-[(2R,3R)-4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2,3-dimethylpiperazin-1-yl]ethanone

C16H27ClN4O — CID 169419364

IUPAC1-[(2R,3R)-4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2,3-dimethylpiperazin-1-yl]ethanone
SMILESCCCCc1nc(Cl)c(CN2CCN(C(C)=O)[C@H](C)[C@H]2C)[nH]1
InChIInChI=1S/C16H27ClN4O/c1-5-6-7-15-18-14(16(17)19-15)10-20-8-9-21(13(4)22)12(3)11(20)2/h11-12H,5-10H2,1-4H3,(H,18,19)/t11-,12-/m1/s1
InChIKeyNBDWXWSWSNGDBK-VXGBXAGGSA-N
MW326.87 g/mol
LogP2.85
Rot. Bonds5

About 1-[(2R,3R)-4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2,3-dimethylpiperazin-1-yl]ethanone

1-[(2R,3R)-4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2,3-dimethylpiperazin-1-yl]ethanone (PubChem CID 169419364) has the molecular formula C16H27ClN4O and a molecular weight of 326.87 g/mol. Its IUPAC name is 1-[(2R,3R)-4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2,3-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3R)-4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2,3-dimethylpiperazin-1-yl]ethanone
PubChem CID169419364
Molecular FormulaC16H27ClN4O
Molecular Weight326.87 g/mol
Exact Mass326.19
IUPAC Name1-[(2R,3R)-4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2,3-dimethylpiperazin-1-yl]ethanone
SMILESCCCCc1nc(Cl)c(CN2CCN(C(C)=O)[C@H](C)[C@H]2C)[nH]1
InChIInChI=1S/C16H27ClN4O/c1-5-6-7-15-18-14(16(17)19-15)10-20-8-9-21(13(4)22)12(3)11(20)2/h11-12H,5-10H2,1-4H3,(H,18,19)/t11-,12-/m1/s1
InChIKeyNBDWXWSWSNGDBK-VXGBXAGGSA-N
XLogP2.85
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2,3-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[(2R,3R)-4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2,3-dimethylpiperazin-1-yl]ethanone (CID 169419364) is 1-[(2R,3R)-4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2,3-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,3R)-4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2,3-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,3R)-4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2,3-dimethylpiperazin-1-yl]ethanone is CCCCc1nc(Cl)c(CN2CCN(C(C)=O)[C@H](C)[C@H]2C)[nH]1.
What is the InChIKey of 1-[(2R,3R)-4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2,3-dimethylpiperazin-1-yl]ethanone?
The InChIKey is NBDWXWSWSNGDBK-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H27ClN4O/c1-5-6-7-15-18-14(16(17)19-15)10-20-8-9-21(13(4)22)12(3)11(20)2/h11-12H,5-10H2,1-4H3,(H,18,19)/t11-,12-/m1/s1.
What are the key properties of 1-[(2R,3R)-4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2,3-dimethylpiperazin-1-yl]ethanone?
1-[(2R,3R)-4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2,3-dimethylpiperazin-1-yl]ethanone has a molecular weight of 326.87 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2,3-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 169419364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).