1-(4-benzylpiperazin-1-yl)-3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]propan-1-one

C23H33N5O — CID 45198996

IUPAC1-(4-benzylpiperazin-1-yl)-3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]propan-1-one
SMILESO=C(CCC1CCCN(Cc2cnc[nH]2)C1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H33N5O/c29-23(28-13-11-26(12-14-28)16-20-5-2-1-3-6-20)9-8-21-7-4-10-27(17-21)18-22-15-24-19-25-22/h1-3,5-6,15,19,21H,4,7-14,16-18H2,(H,24,25)
InChIKeyKCCVBEGBDCNBSR-UHFFFAOYSA-N
MW395.55 g/mol
LogP2.75
Rot. Bonds7

About 1-(4-benzylpiperazin-1-yl)-3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]propan-1-one

1-(4-benzylpiperazin-1-yl)-3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]propan-1-one (PubChem CID 45198996) has the molecular formula C23H33N5O and a molecular weight of 395.55 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]propan-1-one
PubChem CID45198996
Molecular FormulaC23H33N5O
Molecular Weight395.55 g/mol
Exact Mass395.27
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]propan-1-one
SMILESO=C(CCC1CCCN(Cc2cnc[nH]2)C1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H33N5O/c29-23(28-13-11-26(12-14-28)16-20-5-2-1-3-6-20)9-8-21-7-4-10-27(17-21)18-22-15-24-19-25-22/h1-3,5-6,15,19,21H,4,7-14,16-18H2,(H,24,25)
InChIKeyKCCVBEGBDCNBSR-UHFFFAOYSA-N
XLogP2.75
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]propan-1-one?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]propan-1-one (CID 45198996) is 1-(4-benzylpiperazin-1-yl)-3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]propan-1-one.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]propan-1-one?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]propan-1-one is O=C(CCC1CCCN(Cc2cnc[nH]2)C1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]propan-1-one?
The InChIKey is KCCVBEGBDCNBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O/c29-23(28-13-11-26(12-14-28)16-20-5-2-1-3-6-20)9-8-21-7-4-10-27(17-21)18-22-15-24-19-25-22/h1-3,5-6,15,19,21H,4,7-14,16-18H2,(H,24,25).
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]propan-1-one?
1-(4-benzylpiperazin-1-yl)-3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]propan-1-one has a molecular weight of 395.55 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]propan-1-one is sourced from PubChem (CID 45198996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).