4-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutanoate

C16H17ClN3O3- — CID 6985710

IUPAC4-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)N1CCC(c2nc3ccc(Cl)cc3[nH]2)CC1
InChIInChI=1S/C16H18ClN3O3/c17-11-1-2-12-13(9-11)19-16(18-12)10-5-7-20(8-6-10)14(21)3-4-15(22)23/h1-2,9-10H,3-8H2,(H,18,19)(H,22,23)/p-1
InChIKeyOMMNRTNVENYPOT-UHFFFAOYSA-M
MW334.78 g/mol
LogP1.45
Rot. Bonds4

About 4-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutanoate

4-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutanoate (PubChem CID 6985710) has the molecular formula C16H17ClN3O3- and a molecular weight of 334.78 g/mol. Its IUPAC name is 4-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Name4-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutanoate
PubChem CID6985710
Molecular FormulaC16H17ClN3O3-
Molecular Weight334.78 g/mol
Exact Mass334.10
IUPAC Name4-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)N1CCC(c2nc3ccc(Cl)cc3[nH]2)CC1
InChIInChI=1S/C16H18ClN3O3/c17-11-1-2-12-13(9-11)19-16(18-12)10-5-7-20(8-6-10)14(21)3-4-15(22)23/h1-2,9-10H,3-8H2,(H,18,19)(H,22,23)/p-1
InChIKeyOMMNRTNVENYPOT-UHFFFAOYSA-M
XLogP1.45
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(6-chloro-1H-benzimidazol-2-yl)-N-(4-chlorophenyl)piperidine-1-carboxamide
CID 1429871
1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]butan-1-one
CID 108733576
4-(6-chloro-1H-benzimidazol-2-yl)-N-phenylpiperidine-1-carboxamide
CID 1429783
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(2,4-dichlorophenoxy)butan-1-one
CID 35348225
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(4-chlorophenyl)ethanone
CID 29128735
1-(3,4-dimethylphenyl)-4-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]butane-1,4-dione
CID 108733616
3-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylbenzoate
CID 6985862
N-(4-fluorophenyl)-4-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutanamide
CID 108756922
4-(6-chloro-1H-benzimidazol-2-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 1429886
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 35348246
4-(6-chloro-1H-benzimidazol-2-yl)-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 43815842
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]octadecan-1-one
CID 108739547

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of 4-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutanoate (CID 6985710) is 4-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for 4-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for 4-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutanoate is O=C([O-])CCC(=O)N1CCC(c2nc3ccc(Cl)cc3[nH]2)CC1.
What is the InChIKey of 4-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutanoate?
The InChIKey is OMMNRTNVENYPOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18ClN3O3/c17-11-1-2-12-13(9-11)19-16(18-12)10-5-7-20(8-6-10)14(21)3-4-15(22)23/h1-2,9-10H,3-8H2,(H,18,19)(H,22,23)/p-1.
What are the key properties of 4-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutanoate?
4-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutanoate has a molecular weight of 334.78 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 6985710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).