3-[1-[8-[(2-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one

C26H31ClN4O — CID 71716774

IUPAC3-[1-[8-[(2-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(C2CC3CCC(C2)N3Cc2ccccc2Cl)CC1
InChIInChI=1S/C26H31ClN4O/c27-23-6-2-1-5-18(23)17-30-20-9-10-21(30)16-22(15-20)29-13-11-19(12-14-29)31-25-8-4-3-7-24(25)28-26(31)32/h1-8,19-22H,9-17H2,(H,28,32)
InChIKeyZYBNHROMRPCBTA-UHFFFAOYSA-N
MW451.01 g/mol
LogP4.82
Rot. Bonds4

About 3-[1-[8-[(2-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[8-[(2-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 71716774) has the molecular formula C26H31ClN4O and a molecular weight of 451.01 g/mol. Its IUPAC name is 3-[1-[8-[(2-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[8-[(2-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID71716774
Molecular FormulaC26H31ClN4O
Molecular Weight451.01 g/mol
Exact Mass450.22
IUPAC Name3-[1-[8-[(2-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(C2CC3CCC(C2)N3Cc2ccccc2Cl)CC1
InChIInChI=1S/C26H31ClN4O/c27-23-6-2-1-5-18(23)17-30-20-9-10-21(30)16-22(15-20)29-13-11-19(12-14-29)31-25-8-4-3-7-24(25)28-26(31)32/h1-8,19-22H,9-17H2,(H,28,32)
InChIKeyZYBNHROMRPCBTA-UHFFFAOYSA-N
XLogP4.82
TPSA44.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.01
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[8-[(2-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[8-[(2-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 71716774) is 3-[1-[8-[(2-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[8-[(2-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[8-[(2-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(C2CC3CCC(C2)N3Cc2ccccc2Cl)CC1.
What is the InChIKey of 3-[1-[8-[(2-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is ZYBNHROMRPCBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O/c27-23-6-2-1-5-18(23)17-30-20-9-10-21(30)16-22(15-20)29-13-11-19(12-14-29)31-25-8-4-3-7-24(25)28-26(31)32/h1-8,19-22H,9-17H2,(H,28,32).
What are the key properties of 3-[1-[8-[(2-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[8-[(2-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 451.01 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[8-[(2-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 71716774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).