1-[4-[[3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]ethanone

C18H31N5O — CID 56802163

IUPAC1-[4-[[3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CN2CCN(Cc3nccn3C)C(C)C2)CC1
InChIInChI=1S/C18H31N5O/c1-15-12-21(13-17-4-7-22(8-5-17)16(2)24)10-11-23(15)14-18-19-6-9-20(18)3/h6,9,15,17H,4-5,7-8,10-14H2,1-3H3
InChIKeyATFCHWBKGDFUHD-UHFFFAOYSA-N
MW333.48 g/mol
LogP1.18
Rot. Bonds4

About 1-[4-[[3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]ethanone

1-[4-[[3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]ethanone (PubChem CID 56802163) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-[4-[[3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]ethanone
PubChem CID56802163
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name1-[4-[[3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CN2CCN(Cc3nccn3C)C(C)C2)CC1
InChIInChI=1S/C18H31N5O/c1-15-12-21(13-17-4-7-22(8-5-17)16(2)24)10-11-23(15)14-18-19-6-9-20(18)3/h6,9,15,17H,4-5,7-8,10-14H2,1-3H3
InChIKeyATFCHWBKGDFUHD-UHFFFAOYSA-N
XLogP1.18
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]ethanone (CID 56802163) is 1-[4-[[3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(CN2CCN(Cc3nccn3C)C(C)C2)CC1.
What is the InChIKey of 1-[4-[[3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]ethanone?
The InChIKey is ATFCHWBKGDFUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O/c1-15-12-21(13-17-4-7-22(8-5-17)16(2)24)10-11-23(15)14-18-19-6-9-20(18)3/h6,9,15,17H,4-5,7-8,10-14H2,1-3H3.
What are the key properties of 1-[4-[[3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]ethanone?
1-[4-[[3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]ethanone has a molecular weight of 333.48 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 56802163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).