(2S)-1-[(2S)-2-(azepan-1-ylmethyl)piperidin-1-yl]-3-(2-ethylimidazol-1-yl)-2-methylpropan-1-one

C21H36N4O — CID 92589468

IUPAC(2S)-1-[(2S)-2-(azepan-1-ylmethyl)piperidin-1-yl]-3-(2-ethylimidazol-1-yl)-2-methylpropan-1-one
SMILESCCc1nccn1C[C@H](C)C(=O)N1CCCC[C@H]1CN1CCCCCC1
InChIInChI=1S/C21H36N4O/c1-3-20-22-11-15-24(20)16-18(2)21(26)25-14-9-6-10-19(25)17-23-12-7-4-5-8-13-23/h11,15,18-19H,3-10,12-14,16-17H2,1-2H3/t18-,19-/m0/s1
InChIKeyXYRNGZFQEOGKTI-OALUTQOASA-N
MW360.55 g/mol
LogP3.34
Rot. Bonds6

About (2S)-1-[(2S)-2-(azepan-1-ylmethyl)piperidin-1-yl]-3-(2-ethylimidazol-1-yl)-2-methylpropan-1-one

(2S)-1-[(2S)-2-(azepan-1-ylmethyl)piperidin-1-yl]-3-(2-ethylimidazol-1-yl)-2-methylpropan-1-one (PubChem CID 92589468) has the molecular formula C21H36N4O and a molecular weight of 360.55 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(azepan-1-ylmethyl)piperidin-1-yl]-3-(2-ethylimidazol-1-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-(azepan-1-ylmethyl)piperidin-1-yl]-3-(2-ethylimidazol-1-yl)-2-methylpropan-1-one
PubChem CID92589468
Molecular FormulaC21H36N4O
Molecular Weight360.55 g/mol
Exact Mass360.29
IUPAC Name(2S)-1-[(2S)-2-(azepan-1-ylmethyl)piperidin-1-yl]-3-(2-ethylimidazol-1-yl)-2-methylpropan-1-one
SMILESCCc1nccn1C[C@H](C)C(=O)N1CCCC[C@H]1CN1CCCCCC1
InChIInChI=1S/C21H36N4O/c1-3-20-22-11-15-24(20)16-18(2)21(26)25-14-9-6-10-19(25)17-23-12-7-4-5-8-13-23/h11,15,18-19H,3-10,12-14,16-17H2,1-2H3/t18-,19-/m0/s1
InChIKeyXYRNGZFQEOGKTI-OALUTQOASA-N
XLogP3.34
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(azepan-1-ylmethyl)piperidin-1-yl]-3-(2-ethylimidazol-1-yl)-2-methylpropan-1-one?
The IUPAC name of (2S)-1-[(2S)-2-(azepan-1-ylmethyl)piperidin-1-yl]-3-(2-ethylimidazol-1-yl)-2-methylpropan-1-one (CID 92589468) is (2S)-1-[(2S)-2-(azepan-1-ylmethyl)piperidin-1-yl]-3-(2-ethylimidazol-1-yl)-2-methylpropan-1-one.
What is the SMILES notation for (2S)-1-[(2S)-2-(azepan-1-ylmethyl)piperidin-1-yl]-3-(2-ethylimidazol-1-yl)-2-methylpropan-1-one?
The canonical SMILES for (2S)-1-[(2S)-2-(azepan-1-ylmethyl)piperidin-1-yl]-3-(2-ethylimidazol-1-yl)-2-methylpropan-1-one is CCc1nccn1C[C@H](C)C(=O)N1CCCC[C@H]1CN1CCCCCC1.
What is the InChIKey of (2S)-1-[(2S)-2-(azepan-1-ylmethyl)piperidin-1-yl]-3-(2-ethylimidazol-1-yl)-2-methylpropan-1-one?
The InChIKey is XYRNGZFQEOGKTI-OALUTQOASA-N. The full InChI is InChI=1S/C21H36N4O/c1-3-20-22-11-15-24(20)16-18(2)21(26)25-14-9-6-10-19(25)17-23-12-7-4-5-8-13-23/h11,15,18-19H,3-10,12-14,16-17H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-(azepan-1-ylmethyl)piperidin-1-yl]-3-(2-ethylimidazol-1-yl)-2-methylpropan-1-one?
(2S)-1-[(2S)-2-(azepan-1-ylmethyl)piperidin-1-yl]-3-(2-ethylimidazol-1-yl)-2-methylpropan-1-one has a molecular weight of 360.55 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-(azepan-1-ylmethyl)piperidin-1-yl]-3-(2-ethylimidazol-1-yl)-2-methylpropan-1-one is sourced from PubChem (CID 92589468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).