1-[(3S)-3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone

C21H32N6O — CID 97275304

About 1-[(3S)-3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone

1-[(3S)-3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone (PubChem CID 97275304) has the molecular formula C21H32N6O and a molecular weight of 384.53 g/mol. Its IUPAC name is 1-[(3S)-3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• PubChem CID: 97275304
• Molecular Formula: C21H32N6O
• Molecular Weight: 384.53 g/mol
• Exact Mass: 384.26
• IUPAC Name: 1-[(3S)-3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• SMILES: CN(C)CCn1ccnc1[C@H]1CCCN(C(=O)CN(C)Cc2cccnc2)C1
• InChI: InChI=1S/C21H32N6O/c1-24(2)12-13-26-11-9-23-21(26)19-7-5-10-27(16-19)20(28)17-25(3)15-18-6-4-8-22-14-18/h4,6,8-9,11,14,19H,5,7,10,12-13,15-17H2,1-3H3/t19-/m0/s1
• InChIKey: BBGMKKLPIMMOKQ-IBGZPJMESA-N
• XLogP: 1.68
• TPSA: 57.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.53
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone?

The IUPAC name of 1-[(3S)-3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone (CID 97275304) is 1-[(3S)-3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone.

What is the SMILES notation for 1-[(3S)-3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone?

The canonical SMILES for 1-[(3S)-3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone is CN(C)CCn1ccnc1[C@H]1CCCN(C(=O)CN(C)Cc2cccnc2)C1.

What is the InChIKey of 1-[(3S)-3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone?

The InChIKey is BBGMKKLPIMMOKQ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H32N6O/c1-24(2)12-13-26-11-9-23-21(26)19-7-5-10-27(16-19)20(28)17-25(3)15-18-6-4-8-22-14-18/h4,6,8-9,11,14,19H,5,7,10,12-13,15-17H2,1-3H3/t19-/m0/s1.

What are the key properties of 1-[(3S)-3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone?

1-[(3S)-3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone has a molecular weight of 384.53 g/mol, XLogP of 1.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone is sourced from PubChem (CID 97275304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).