(3S)-3-(1-butylimidazol-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]piperidine

C21H31N3O2 — CID 97188481

IUPAC(3S)-3-(1-butylimidazol-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]piperidine
SMILESCCCCn1ccnc1[C@H]1CCCN(Cc2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C21H31N3O2/c1-4-5-10-24-11-8-22-21(24)18-7-6-9-23(16-18)15-17-12-19(25-2)14-20(13-17)26-3/h8,11-14,18H,4-7,9-10,15-16H2,1-3H3/t18-/m0/s1
InChIKeyIYNMVBWGMLWPQE-SFHVURJKSA-N
MW357.50 g/mol
LogP4.08
Rot. Bonds8

About (3S)-3-(1-butylimidazol-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]piperidine

(3S)-3-(1-butylimidazol-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]piperidine (PubChem CID 97188481) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is (3S)-3-(1-butylimidazol-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]piperidine.

Molecular Properties

Compound Name(3S)-3-(1-butylimidazol-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]piperidine
PubChem CID97188481
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name(3S)-3-(1-butylimidazol-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]piperidine
SMILESCCCCn1ccnc1[C@H]1CCCN(Cc2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C21H31N3O2/c1-4-5-10-24-11-8-22-21(24)18-7-6-9-23(16-18)15-17-12-19(25-2)14-20(13-17)26-3/h8,11-14,18H,4-7,9-10,15-16H2,1-3H3/t18-/m0/s1
InChIKeyIYNMVBWGMLWPQE-SFHVURJKSA-N
XLogP4.08
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-[1-(cyclobutylmethyl)imidazol-2-yl]-1-[(3,5-dimethoxyphenyl)methyl]piperidine
CID 97202491
1-[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 97192324
1-[(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one
CID 97280885
(3R)-3-(1-butylimidazol-2-yl)-1-pyrrolidin-1-ylsulfonylpiperidine
CID 97199500
3-(1-butylimidazol-2-yl)-1-pyrrolidin-1-ylsulfonylpiperidine
CID 72893126
4-[[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methyl]benzoic acid
CID 97122082
[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 97200492
[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone
CID 97200368
4-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-methyl-6-propylpyrimidine
CID 72857071
1-[(3,5-dimethoxyphenyl)methyl]-3-(5-methyl-1H-imidazol-2-yl)piperidine
CID 110104080
[(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-(1-methylimidazol-2-yl)methanone
CID 97275870
3-(1-ethylimidazol-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine
CID 70722751

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-butylimidazol-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]piperidine?
The IUPAC name of (3S)-3-(1-butylimidazol-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]piperidine (CID 97188481) is (3S)-3-(1-butylimidazol-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]piperidine.
What is the SMILES notation for (3S)-3-(1-butylimidazol-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]piperidine?
The canonical SMILES for (3S)-3-(1-butylimidazol-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]piperidine is CCCCn1ccnc1[C@H]1CCCN(Cc2cc(OC)cc(OC)c2)C1.
What is the InChIKey of (3S)-3-(1-butylimidazol-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]piperidine?
The InChIKey is IYNMVBWGMLWPQE-SFHVURJKSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-4-5-10-24-11-8-22-21(24)18-7-6-9-23(16-18)15-17-12-19(25-2)14-20(13-17)26-3/h8,11-14,18H,4-7,9-10,15-16H2,1-3H3/t18-/m0/s1.
What are the key properties of (3S)-3-(1-butylimidazol-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]piperidine?
(3S)-3-(1-butylimidazol-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]piperidine has a molecular weight of 357.50 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-butylimidazol-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]piperidine is sourced from PubChem (CID 97188481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).