[4-[(E)-2-(2-chloro-6-methylphenyl)ethenyl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone

C18H20ClN3O — CID 10336712

IUPAC[4-[(E)-2-(2-chloro-6-methylphenyl)ethenyl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone
SMILESCc1cccc(Cl)c1/C=C/C1CCN(C(=O)c2cnc[nH]2)CC1
InChIInChI=1S/C18H20ClN3O/c1-13-3-2-4-16(19)15(13)6-5-14-7-9-22(10-8-14)18(23)17-11-20-12-21-17/h2-6,11-12,14H,7-10H2,1H3,(H,20,21)/b6-5+
InChIKeyMLZKWVVFSLLBTI-AATRIKPKSA-N
MW329.83 g/mol
LogP3.94
Rot. Bonds3

About [4-[(E)-2-(2-chloro-6-methylphenyl)ethenyl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone

[4-[(E)-2-(2-chloro-6-methylphenyl)ethenyl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone (PubChem CID 10336712) has the molecular formula C18H20ClN3O and a molecular weight of 329.83 g/mol. Its IUPAC name is [4-[(E)-2-(2-chloro-6-methylphenyl)ethenyl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[(E)-2-(2-chloro-6-methylphenyl)ethenyl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone
PubChem CID10336712
Molecular FormulaC18H20ClN3O
Molecular Weight329.83 g/mol
Exact Mass329.13
IUPAC Name[4-[(E)-2-(2-chloro-6-methylphenyl)ethenyl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone
SMILESCc1cccc(Cl)c1/C=C/C1CCN(C(=O)c2cnc[nH]2)CC1
InChIInChI=1S/C18H20ClN3O/c1-13-3-2-4-16(19)15(13)6-5-14-7-9-22(10-8-14)18(23)17-11-20-12-21-17/h2-6,11-12,14H,7-10H2,1H3,(H,20,21)/b6-5+
InChIKeyMLZKWVVFSLLBTI-AATRIKPKSA-N
XLogP3.94
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(2-chloro-6-methylphenyl)ethenyl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone?
The IUPAC name of [4-[(E)-2-(2-chloro-6-methylphenyl)ethenyl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone (CID 10336712) is [4-[(E)-2-(2-chloro-6-methylphenyl)ethenyl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone.
What is the SMILES notation for [4-[(E)-2-(2-chloro-6-methylphenyl)ethenyl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone?
The canonical SMILES for [4-[(E)-2-(2-chloro-6-methylphenyl)ethenyl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone is Cc1cccc(Cl)c1/C=C/C1CCN(C(=O)c2cnc[nH]2)CC1.
What is the InChIKey of [4-[(E)-2-(2-chloro-6-methylphenyl)ethenyl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone?
The InChIKey is MLZKWVVFSLLBTI-AATRIKPKSA-N. The full InChI is InChI=1S/C18H20ClN3O/c1-13-3-2-4-16(19)15(13)6-5-14-7-9-22(10-8-14)18(23)17-11-20-12-21-17/h2-6,11-12,14H,7-10H2,1H3,(H,20,21)/b6-5+.
What are the key properties of [4-[(E)-2-(2-chloro-6-methylphenyl)ethenyl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone?
[4-[(E)-2-(2-chloro-6-methylphenyl)ethenyl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone has a molecular weight of 329.83 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(2-chloro-6-methylphenyl)ethenyl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone is sourced from PubChem (CID 10336712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).