(3S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3-(imidazol-1-ylmethyl)piperidine

C20H25N3O — CID 95711329

IUPAC(3S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3-(imidazol-1-ylmethyl)piperidine
SMILESCc1ccc2oc(CN3CCC[C@H](Cn4ccnc4)C3)c(C)c2c1
InChIInChI=1S/C20H25N3O/c1-15-5-6-19-18(10-15)16(2)20(24-19)13-22-8-3-4-17(11-22)12-23-9-7-21-14-23/h5-7,9-10,14,17H,3-4,8,11-13H2,1-2H3/t17-/m0/s1
InChIKeyCLDIPBSGDSYXDI-KRWDZBQOSA-N
MW323.44 g/mol
LogP4.16
Rot. Bonds4

About (3S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3-(imidazol-1-ylmethyl)piperidine

(3S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3-(imidazol-1-ylmethyl)piperidine (PubChem CID 95711329) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is (3S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3-(imidazol-1-ylmethyl)piperidine.

Molecular Properties

Compound Name(3S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3-(imidazol-1-ylmethyl)piperidine
PubChem CID95711329
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name(3S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3-(imidazol-1-ylmethyl)piperidine
SMILESCc1ccc2oc(CN3CCC[C@H](Cn4ccnc4)C3)c(C)c2c1
InChIInChI=1S/C20H25N3O/c1-15-5-6-19-18(10-15)16(2)20(24-19)13-22-8-3-4-17(11-22)12-23-9-7-21-14-23/h5-7,9-10,14,17H,3-4,8,11-13H2,1-2H3/t17-/m0/s1
InChIKeyCLDIPBSGDSYXDI-KRWDZBQOSA-N
XLogP4.16
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1H-Imidazole, 2-(2-benzofuranyl)-1-methyl-, monohydrochloride
CID 3073597
1H-Imidazole, 2-(2-benofuranyl)-1-ethyl-, monohydrochloride
CID 3073603
1-[(6-methoxybenzofuran-2-yl)-(4-methoxyphenyl)methyl]-1H-imidazole
CID 10404636
1-(benzofuran-2-yl(4-chlorophenyl)methyl)-1H-imidazole
CID 9972577
2-Imidazol-1-ylmethylxanthen-9-one
CID 46867544
{2-[2-((R)-2-Methyl-pyrrolidin-1-yl)-ethyl]-benzofuran-5-ylmethyl}-pyrazin-2-yl-amine
CID 11522882
{2-[2-((R)-2-Methyl-pyrrolidin-1-yl)-ethyl]-benzofuran-5-ylmethyl}-pyrimidin-5-yl-amine
CID 11551775
{2-[2-((R)-2-Methyl-pyrrolidin-1-yl)-ethyl]-benzofuran-5-ylmethyl}-pyrimidin-2-yl-amine
CID 11573592
Benzofuran-2-carboxylic acid (3-imidazol-1-yl-propyl)-amide
CID 2952642
N-[3-(1H-imidazol-1-yl)propyl]-3-methyl-1-benzofuran-2-carboxamide
CID 3146651
7-fluoro-N,3-dimethyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-benzofuran-2-carboxamide
CID 23723707
4-[2-(2-Imidazol-1-yl-ethyl)-benzofuran-5-yl]-benzonitrile
CID 10086941

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3-(imidazol-1-ylmethyl)piperidine?
The IUPAC name of (3S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3-(imidazol-1-ylmethyl)piperidine (CID 95711329) is (3S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3-(imidazol-1-ylmethyl)piperidine.
What is the SMILES notation for (3S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3-(imidazol-1-ylmethyl)piperidine?
The canonical SMILES for (3S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3-(imidazol-1-ylmethyl)piperidine is Cc1ccc2oc(CN3CCC[C@H](Cn4ccnc4)C3)c(C)c2c1.
What is the InChIKey of (3S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3-(imidazol-1-ylmethyl)piperidine?
The InChIKey is CLDIPBSGDSYXDI-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N3O/c1-15-5-6-19-18(10-15)16(2)20(24-19)13-22-8-3-4-17(11-22)12-23-9-7-21-14-23/h5-7,9-10,14,17H,3-4,8,11-13H2,1-2H3/t17-/m0/s1.
What are the key properties of (3S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3-(imidazol-1-ylmethyl)piperidine?
(3S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3-(imidazol-1-ylmethyl)piperidine has a molecular weight of 323.44 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3-(imidazol-1-ylmethyl)piperidine is sourced from PubChem (CID 95711329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).