1-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one

C21H29N3O3 — CID 96573973

IUPAC1-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
SMILESCOc1cccc(OC[C@H]2CCCN(C(=O)CCCn3ccnc3C)C2)c1
InChIInChI=1S/C21H29N3O3/c1-17-22-10-13-23(17)11-5-9-21(25)24-12-4-6-18(15-24)16-27-20-8-3-7-19(14-20)26-2/h3,7-8,10,13-14,18H,4-6,9,11-12,15-16H2,1-2H3/t18-/m0/s1
InChIKeyUMCIXMQNSYQJMG-SFHVURJKSA-N
MW371.48 g/mol
LogP3.30
Rot. Bonds8

About 1-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one

1-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one (PubChem CID 96573973) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
PubChem CID96573973
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name1-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
SMILESCOc1cccc(OC[C@H]2CCCN(C(=O)CCCn3ccnc3C)C2)c1
InChIInChI=1S/C21H29N3O3/c1-17-22-10-13-23(17)11-5-9-21(25)24-12-4-6-18(15-24)16-27-20-8-3-7-19(14-20)26-2/h3,7-8,10,13-14,18H,4-6,9,11-12,15-16H2,1-2H3/t18-/m0/s1
InChIKeyUMCIXMQNSYQJMG-SFHVURJKSA-N
XLogP3.30
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one with MolForge

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Related Compounds

1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
CID 70768855
1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-4-morpholin-4-ylbutan-1-one
CID 70734020
2-(3-hydroxyphenyl)-1-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]ethanone
CID 95894928
1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
CID 72847798
1-[4-(3-methoxyphenoxy)butyl]-2-methylimidazole
CID 2935203
4-(2-methylimidazol-1-yl)-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one
CID 95788736
2-(3-methoxyphenoxy)-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 90493100
1-[(3R)-3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
CID 95341210
4-phenoxy-1-[3-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 110638417
[3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 56879058
3-(2-methylimidazol-1-yl)-1-[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]propan-1-one
CID 45208694
2-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidine-1-carbonyl]-1,6-dimethylpyridin-4-one
CID 126433367

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one?
The IUPAC name of 1-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one (CID 96573973) is 1-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one?
The canonical SMILES for 1-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one is COc1cccc(OC[C@H]2CCCN(C(=O)CCCn3ccnc3C)C2)c1.
What is the InChIKey of 1-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one?
The InChIKey is UMCIXMQNSYQJMG-SFHVURJKSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-17-22-10-13-23(17)11-5-9-21(25)24-12-4-6-18(15-24)16-27-20-8-3-7-19(14-20)26-2/h3,7-8,10,13-14,18H,4-6,9,11-12,15-16H2,1-2H3/t18-/m0/s1.
What are the key properties of 1-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one?
1-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one has a molecular weight of 371.48 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one is sourced from PubChem (CID 96573973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).