6-chloro-3-[1-(4-methylpentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one

C18H24ClN3O2 — CID 172968198

IUPAC6-chloro-3-[1-(4-methylpentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC(C)CCC(=O)N1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
InChIInChI=1S/C18H24ClN3O2/c1-12(2)3-6-17(23)21-9-7-14(8-10-21)22-16-5-4-13(19)11-15(16)20-18(22)24/h4-5,11-12,14H,3,6-10H2,1-2H3,(H,20,24)
InChIKeyMFFUIPMKQYYQND-UHFFFAOYSA-N
MW349.86 g/mol
LogP3.58
Rot. Bonds4

About 6-chloro-3-[1-(4-methylpentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one

6-chloro-3-[1-(4-methylpentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 172968198) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is 6-chloro-3-[1-(4-methylpentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-chloro-3-[1-(4-methylpentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID172968198
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC Name6-chloro-3-[1-(4-methylpentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC(C)CCC(=O)N1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
InChIInChI=1S/C18H24ClN3O2/c1-12(2)3-6-17(23)21-9-7-14(8-10-21)22-16-5-4-13(19)11-15(16)20-18(22)24/h4-5,11-12,14H,3,6-10H2,1-2H3,(H,20,24)
InChIKeyMFFUIPMKQYYQND-UHFFFAOYSA-N
XLogP3.58
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-(4-methylpentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 6-chloro-3-[1-(4-methylpentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one (CID 172968198) is 6-chloro-3-[1-(4-methylpentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 6-chloro-3-[1-(4-methylpentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 6-chloro-3-[1-(4-methylpentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one is CC(C)CCC(=O)N1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1.
What is the InChIKey of 6-chloro-3-[1-(4-methylpentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is MFFUIPMKQYYQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O2/c1-12(2)3-6-17(23)21-9-7-14(8-10-21)22-16-5-4-13(19)11-15(16)20-18(22)24/h4-5,11-12,14H,3,6-10H2,1-2H3,(H,20,24).
What are the key properties of 6-chloro-3-[1-(4-methylpentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one?
6-chloro-3-[1-(4-methylpentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 349.86 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[1-(4-methylpentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 172968198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).