(5-chloro-2,3,4-trimethoxyphenyl)-piperidin-4-ylmethanone

C15H20ClNO4 — CID 96709317

IUPAC(5-chloro-2,3,4-trimethoxyphenyl)-piperidin-4-ylmethanone
SMILESCOc1c(Cl)cc(C(=O)C2CCNCC2)c(OC)c1OC
InChIInChI=1S/C15H20ClNO4/c1-19-13-10(12(18)9-4-6-17-7-5-9)8-11(16)14(20-2)15(13)21-3/h8-9,17H,4-7H2,1-3H3
InChIKeyXHVQHJVLNGNNPO-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.55
Rot. Bonds5

About (5-chloro-2,3,4-trimethoxyphenyl)-piperidin-4-ylmethanone

(5-chloro-2,3,4-trimethoxyphenyl)-piperidin-4-ylmethanone (PubChem CID 96709317) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is (5-chloro-2,3,4-trimethoxyphenyl)-piperidin-4-ylmethanone.

Molecular Properties

Compound Name(5-chloro-2,3,4-trimethoxyphenyl)-piperidin-4-ylmethanone
PubChem CID96709317
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name(5-chloro-2,3,4-trimethoxyphenyl)-piperidin-4-ylmethanone
SMILESCOc1c(Cl)cc(C(=O)C2CCNCC2)c(OC)c1OC
InChIInChI=1S/C15H20ClNO4/c1-19-13-10(12(18)9-4-6-17-7-5-9)8-11(16)14(20-2)15(13)21-3/h8-9,17H,4-7H2,1-3H3
InChIKeyXHVQHJVLNGNNPO-UHFFFAOYSA-N
XLogP2.55
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-chloro-4-methoxy-2-methylphenyl)-pyrrolidin-3-ylmethanone
CID 116916868
azetidin-3-yl-(3,5-dichloro-2-methoxyphenyl)methanone
CID 116916761
(2-methoxyphenyl)-piperidin-4-ylmethanone
CID 20613843
(3,5-dichloro-4-methoxyphenyl)-piperidin-3-ylmethanone
CID 82550752
(2-chloro-5-fluorophenyl)-piperidin-4-ylmethanone;hydrochloride
CID 90039264
4-amino-5-chloro-2,3-dimethoxy-N-piperidin-4-ylbenzamide
CID 53429651
(2,3-dimethoxyphenyl)-piperidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 46781364
(5-chloro-2-methoxyphenyl)-pyrrolidin-3-ylmethanone
CID 116568381
(2-chloro-4,5-diethoxyphenyl)-piperidin-4-ylmethanone
CID 43330615
(5-chloro-2-methoxy-3-propan-2-ylphenyl)-piperidin-3-ylmethanone
CID 82552814
(4-methoxy-2-methylphenyl)-piperidin-4-ylmethanone;hydrochloride
CID 115004226
(4-chloro-2,5-dimethoxyphenyl)-cyclopropylmethanone
CID 82268057

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2,3,4-trimethoxyphenyl)-piperidin-4-ylmethanone?
The IUPAC name of (5-chloro-2,3,4-trimethoxyphenyl)-piperidin-4-ylmethanone (CID 96709317) is (5-chloro-2,3,4-trimethoxyphenyl)-piperidin-4-ylmethanone.
What is the SMILES notation for (5-chloro-2,3,4-trimethoxyphenyl)-piperidin-4-ylmethanone?
The canonical SMILES for (5-chloro-2,3,4-trimethoxyphenyl)-piperidin-4-ylmethanone is COc1c(Cl)cc(C(=O)C2CCNCC2)c(OC)c1OC.
What is the InChIKey of (5-chloro-2,3,4-trimethoxyphenyl)-piperidin-4-ylmethanone?
The InChIKey is XHVQHJVLNGNNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-19-13-10(12(18)9-4-6-17-7-5-9)8-11(16)14(20-2)15(13)21-3/h8-9,17H,4-7H2,1-3H3.
What are the key properties of (5-chloro-2,3,4-trimethoxyphenyl)-piperidin-4-ylmethanone?
(5-chloro-2,3,4-trimethoxyphenyl)-piperidin-4-ylmethanone has a molecular weight of 313.78 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2,3,4-trimethoxyphenyl)-piperidin-4-ylmethanone is sourced from PubChem (CID 96709317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).