1-(3-chloro-4-methylphenyl)-3-[(3S)-1-propan-2-ylpiperidin-3-yl]propan-2-one

C18H26ClNO — CID 158555474

IUPAC1-(3-chloro-4-methylphenyl)-3-[(3S)-1-propan-2-ylpiperidin-3-yl]propan-2-one
SMILESCc1ccc(CC(=O)C[C@@H]2CCCN(C(C)C)C2)cc1Cl
InChIInChI=1S/C18H26ClNO/c1-13(2)20-8-4-5-16(12-20)10-17(21)9-15-7-6-14(3)18(19)11-15/h6-7,11,13,16H,4-5,8-10,12H2,1-3H3/t16-/m0/s1
InChIKeyHQFWRJSQWCCODO-INIZCTEOSA-N
MW307.87 g/mol
LogP4.27
Rot. Bonds5

About 1-(3-chloro-4-methylphenyl)-3-[(3S)-1-propan-2-ylpiperidin-3-yl]propan-2-one

1-(3-chloro-4-methylphenyl)-3-[(3S)-1-propan-2-ylpiperidin-3-yl]propan-2-one (PubChem CID 158555474) has the molecular formula C18H26ClNO and a molecular weight of 307.87 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[(3S)-1-propan-2-ylpiperidin-3-yl]propan-2-one.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[(3S)-1-propan-2-ylpiperidin-3-yl]propan-2-one
PubChem CID158555474
Molecular FormulaC18H26ClNO
Molecular Weight307.87 g/mol
Exact Mass307.17
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[(3S)-1-propan-2-ylpiperidin-3-yl]propan-2-one
SMILESCc1ccc(CC(=O)C[C@@H]2CCCN(C(C)C)C2)cc1Cl
InChIInChI=1S/C18H26ClNO/c1-13(2)20-8-4-5-16(12-20)10-17(21)9-15-7-6-14(3)18(19)11-15/h6-7,11,13,16H,4-5,8-10,12H2,1-3H3/t16-/m0/s1
InChIKeyHQFWRJSQWCCODO-INIZCTEOSA-N
XLogP4.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.87
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(3S)-1-propan-2-ylpiperidin-3-yl]propan-2-one?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(3S)-1-propan-2-ylpiperidin-3-yl]propan-2-one (CID 158555474) is 1-(3-chloro-4-methylphenyl)-3-[(3S)-1-propan-2-ylpiperidin-3-yl]propan-2-one.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[(3S)-1-propan-2-ylpiperidin-3-yl]propan-2-one?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[(3S)-1-propan-2-ylpiperidin-3-yl]propan-2-one is Cc1ccc(CC(=O)C[C@@H]2CCCN(C(C)C)C2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[(3S)-1-propan-2-ylpiperidin-3-yl]propan-2-one?
The InChIKey is HQFWRJSQWCCODO-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26ClNO/c1-13(2)20-8-4-5-16(12-20)10-17(21)9-15-7-6-14(3)18(19)11-15/h6-7,11,13,16H,4-5,8-10,12H2,1-3H3/t16-/m0/s1.
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[(3S)-1-propan-2-ylpiperidin-3-yl]propan-2-one?
1-(3-chloro-4-methylphenyl)-3-[(3S)-1-propan-2-ylpiperidin-3-yl]propan-2-one has a molecular weight of 307.87 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[(3S)-1-propan-2-ylpiperidin-3-yl]propan-2-one is sourced from PubChem (CID 158555474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).