3-chloro-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

C11H16ClN3O — CID 110480830

IUPAC3-chloro-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
SMILESO=C(CCCl)N1CCC(c2ncc[nH]2)CC1
InChIInChI=1S/C11H16ClN3O/c12-4-1-10(16)15-7-2-9(3-8-15)11-13-5-6-14-11/h5-6,9H,1-4,7-8H2,(H,13,14)
InChIKeySGUCBWQJZJAMFH-UHFFFAOYSA-N
MW241.72 g/mol
LogP1.74
Rot. Bonds3

About 3-chloro-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

3-chloro-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one (PubChem CID 110480830) has the molecular formula C11H16ClN3O and a molecular weight of 241.72 g/mol. Its IUPAC name is 3-chloro-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-chloro-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
PubChem CID110480830
Molecular FormulaC11H16ClN3O
Molecular Weight241.72 g/mol
Exact Mass241.10
IUPAC Name3-chloro-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
SMILESO=C(CCCl)N1CCC(c2ncc[nH]2)CC1
InChIInChI=1S/C11H16ClN3O/c12-4-1-10(16)15-7-2-9(3-8-15)11-13-5-6-14-11/h5-6,9H,1-4,7-8H2,(H,13,14)
InChIKeySGUCBWQJZJAMFH-UHFFFAOYSA-N
XLogP1.74
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-[4-(1H-imidazol-2-yl)piperidin-1-yl]-5-oxopentanoic acid
CID 110482691
1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 110725809
1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(piperidin-4-ylmethoxy)ethanone
CID 167945995
N-(2,2-dimethylpropyl)-4-(1H-imidazol-2-yl)piperidine-1-carboxamide
CID 110748389
1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 70707253
1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 110725820
2-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]ethanone
CID 95895283
(E)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]but-2-en-1-one
CID 110470223
2-(2,1,3-benzothiadiazol-4-yl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]ethanone
CID 166262777
1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 72842618
4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1-methylimidazolidin-2-one
CID 70773690
2-amino-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-3-methylbutan-1-one
CID 110481474

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-chloro-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one (CID 110480830) is 3-chloro-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-chloro-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-chloro-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one is O=C(CCCl)N1CCC(c2ncc[nH]2)CC1.
What is the InChIKey of 3-chloro-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one?
The InChIKey is SGUCBWQJZJAMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O/c12-4-1-10(16)15-7-2-9(3-8-15)11-13-5-6-14-11/h5-6,9H,1-4,7-8H2,(H,13,14).
What are the key properties of 3-chloro-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one?
3-chloro-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one has a molecular weight of 241.72 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 110480830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).