1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(4-methylpiperazin-1-yl)propan-2-one

C27H42N4O3 — CID 149366041

IUPAC1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(4-methylpiperazin-1-yl)propan-2-one
SMILESCN1CCN(CC(=O)CC2CCC(CCN3CCN(c4cccc5c4OCO5)CC3)CC2)CC1
InChIInChI=1S/C27H42N4O3/c1-28-11-13-30(14-12-28)20-24(32)19-23-7-5-22(6-8-23)9-10-29-15-17-31(18-16-29)25-3-2-4-26-27(25)34-21-33-26/h2-4,22-23H,5-21H2,1H3
InChIKeyYIWGUEARKVPGQO-UHFFFAOYSA-N
MW470.66 g/mol
LogP2.94
Rot. Bonds8

About 1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(4-methylpiperazin-1-yl)propan-2-one

1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(4-methylpiperazin-1-yl)propan-2-one (PubChem CID 149366041) has the molecular formula C27H42N4O3 and a molecular weight of 470.66 g/mol. Its IUPAC name is 1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(4-methylpiperazin-1-yl)propan-2-one.

Molecular Properties

Compound Name1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(4-methylpiperazin-1-yl)propan-2-one
PubChem CID149366041
Molecular FormulaC27H42N4O3
Molecular Weight470.66 g/mol
Exact Mass470.33
IUPAC Name1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(4-methylpiperazin-1-yl)propan-2-one
SMILESCN1CCN(CC(=O)CC2CCC(CCN3CCN(c4cccc5c4OCO5)CC3)CC2)CC1
InChIInChI=1S/C27H42N4O3/c1-28-11-13-30(14-12-28)20-24(32)19-23-7-5-22(6-8-23)9-10-29-15-17-31(18-16-29)25-3-2-4-26-27(25)34-21-33-26/h2-4,22-23H,5-21H2,1H3
InChIKeyYIWGUEARKVPGQO-UHFFFAOYSA-N
XLogP2.94
TPSA48.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.66
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(4-methylpiperazin-1-yl)propan-2-one?
The IUPAC name of 1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(4-methylpiperazin-1-yl)propan-2-one (CID 149366041) is 1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(4-methylpiperazin-1-yl)propan-2-one.
What is the SMILES notation for 1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(4-methylpiperazin-1-yl)propan-2-one?
The canonical SMILES for 1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(4-methylpiperazin-1-yl)propan-2-one is CN1CCN(CC(=O)CC2CCC(CCN3CCN(c4cccc5c4OCO5)CC3)CC2)CC1.
What is the InChIKey of 1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(4-methylpiperazin-1-yl)propan-2-one?
The InChIKey is YIWGUEARKVPGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O3/c1-28-11-13-30(14-12-28)20-24(32)19-23-7-5-22(6-8-23)9-10-29-15-17-31(18-16-29)25-3-2-4-26-27(25)34-21-33-26/h2-4,22-23H,5-21H2,1H3.
What are the key properties of 1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(4-methylpiperazin-1-yl)propan-2-one?
1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(4-methylpiperazin-1-yl)propan-2-one has a molecular weight of 470.66 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(4-methylpiperazin-1-yl)propan-2-one is sourced from PubChem (CID 149366041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).