[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C22H31N3O4 — CID 90493403

IUPAC[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(Cn3ccnc3C(C)C)CC2)cc(OC)c1OC
InChIInChI=1S/C22H31N3O4/c1-15(2)21-23-8-11-25(21)14-16-6-9-24(10-7-16)22(26)17-12-18(27-3)20(29-5)19(13-17)28-4/h8,11-13,15-16H,6-7,9-10,14H2,1-5H3
InChIKeyYBZFIGSTAQDMTH-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.58
Rot. Bonds7

About [4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 90493403) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is [4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID90493403
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(Cn3ccnc3C(C)C)CC2)cc(OC)c1OC
InChIInChI=1S/C22H31N3O4/c1-15(2)21-23-8-11-25(21)14-16-6-9-24(10-7-16)22(26)17-12-18(27-3)20(29-5)19(13-17)28-4/h8,11-13,15-16H,6-7,9-10,14H2,1-5H3
InChIKeyYBZFIGSTAQDMTH-UHFFFAOYSA-N
XLogP3.58
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone with MolForge

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Related Compounds

(4-methoxyphenyl)-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]methanone
CID 90493400
(3,5-dichlorophenyl)-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]methanone
CID 90492826
(5-chloro-2-methoxyphenyl)-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]methanone
CID 90493407
(7-methoxy-1-benzofuran-2-yl)-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]methanone
CID 52992563
1-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one
CID 90492830
(4-piperidin-1-ylsulfonylphenyl)-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]methanone
CID 90492906
5-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine-1-carbonyl]pyrrolidin-2-one
CID 90493357
3-cyclopentyl-1-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]propan-1-one
CID 90492840
1-phenyl-4-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]butane-1,4-dione
CID 90492814
1-(2,5-dimethoxyphenyl)sulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine
CID 90494347
(4-bromopiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 80656388
(4-methoxypiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110725274

Frequently Asked Questions

What is the IUPAC name of [4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 90493403) is [4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCC(Cn3ccnc3C(C)C)CC2)cc(OC)c1OC.
What is the InChIKey of [4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is YBZFIGSTAQDMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-15(2)21-23-8-11-25(21)14-16-6-9-24(10-7-16)22(26)17-12-18(27-3)20(29-5)19(13-17)28-4/h8,11-13,15-16H,6-7,9-10,14H2,1-5H3.
What are the key properties of [4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 401.51 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 90493403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).