1-[1-(1-phenylcycloheptyl)piperidin-4-yl]-3-(2-piperazin-1-ylethyl)benzimidazol-2-one

C31H43N5O — CID 18465414

IUPAC1-[1-(1-phenylcycloheptyl)piperidin-4-yl]-3-(2-piperazin-1-ylethyl)benzimidazol-2-one
SMILESO=c1n(CCN2CCNCC2)c2ccccc2n1C1CCN(C2(c3ccccc3)CCCCCC2)CC1
InChIInChI=1S/C31H43N5O/c37-30-35(25-24-33-22-18-32-19-23-33)28-12-6-7-13-29(28)36(30)27-14-20-34(21-15-27)31(16-8-1-2-9-17-31)26-10-4-3-5-11-26/h3-7,10-13,27,32H,1-2,8-9,14-25H2
InChIKeyLXIKHGJBEXPXPI-UHFFFAOYSA-N
MW501.72 g/mol
LogP4.59
Rot. Bonds6

About 1-[1-(1-phenylcycloheptyl)piperidin-4-yl]-3-(2-piperazin-1-ylethyl)benzimidazol-2-one

1-[1-(1-phenylcycloheptyl)piperidin-4-yl]-3-(2-piperazin-1-ylethyl)benzimidazol-2-one (PubChem CID 18465414) has the molecular formula C31H43N5O and a molecular weight of 501.72 g/mol. Its IUPAC name is 1-[1-(1-phenylcycloheptyl)piperidin-4-yl]-3-(2-piperazin-1-ylethyl)benzimidazol-2-one.

Molecular Properties

Compound Name1-[1-(1-phenylcycloheptyl)piperidin-4-yl]-3-(2-piperazin-1-ylethyl)benzimidazol-2-one
PubChem CID18465414
Molecular FormulaC31H43N5O
Molecular Weight501.72 g/mol
Exact Mass501.35
IUPAC Name1-[1-(1-phenylcycloheptyl)piperidin-4-yl]-3-(2-piperazin-1-ylethyl)benzimidazol-2-one
SMILESO=c1n(CCN2CCNCC2)c2ccccc2n1C1CCN(C2(c3ccccc3)CCCCCC2)CC1
InChIInChI=1S/C31H43N5O/c37-30-35(25-24-33-22-18-32-19-23-33)28-12-6-7-13-29(28)36(30)27-14-20-34(21-15-27)31(16-8-1-2-9-17-31)26-10-4-3-5-11-26/h3-7,10-13,27,32H,1-2,8-9,14-25H2
InChIKeyLXIKHGJBEXPXPI-UHFFFAOYSA-N
XLogP4.59
TPSA45.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.72
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-phenylcycloheptyl)piperidin-4-yl]-3-(2-piperazin-1-ylethyl)benzimidazol-2-one?
The IUPAC name of 1-[1-(1-phenylcycloheptyl)piperidin-4-yl]-3-(2-piperazin-1-ylethyl)benzimidazol-2-one (CID 18465414) is 1-[1-(1-phenylcycloheptyl)piperidin-4-yl]-3-(2-piperazin-1-ylethyl)benzimidazol-2-one.
What is the SMILES notation for 1-[1-(1-phenylcycloheptyl)piperidin-4-yl]-3-(2-piperazin-1-ylethyl)benzimidazol-2-one?
The canonical SMILES for 1-[1-(1-phenylcycloheptyl)piperidin-4-yl]-3-(2-piperazin-1-ylethyl)benzimidazol-2-one is O=c1n(CCN2CCNCC2)c2ccccc2n1C1CCN(C2(c3ccccc3)CCCCCC2)CC1.
What is the InChIKey of 1-[1-(1-phenylcycloheptyl)piperidin-4-yl]-3-(2-piperazin-1-ylethyl)benzimidazol-2-one?
The InChIKey is LXIKHGJBEXPXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O/c37-30-35(25-24-33-22-18-32-19-23-33)28-12-6-7-13-29(28)36(30)27-14-20-34(21-15-27)31(16-8-1-2-9-17-31)26-10-4-3-5-11-26/h3-7,10-13,27,32H,1-2,8-9,14-25H2.
What are the key properties of 1-[1-(1-phenylcycloheptyl)piperidin-4-yl]-3-(2-piperazin-1-ylethyl)benzimidazol-2-one?
1-[1-(1-phenylcycloheptyl)piperidin-4-yl]-3-(2-piperazin-1-ylethyl)benzimidazol-2-one has a molecular weight of 501.72 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-phenylcycloheptyl)piperidin-4-yl]-3-(2-piperazin-1-ylethyl)benzimidazol-2-one is sourced from PubChem (CID 18465414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).