[2-(dimethylamino)phenyl]-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone

C22H36N4O2 — CID 72932736

About [2-(dimethylamino)phenyl]-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone

[2-(dimethylamino)phenyl]-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone (PubChem CID 72932736) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 g/mol. Its IUPAC name is [2-(dimethylamino)phenyl]-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-(dimethylamino)phenyl]-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
• PubChem CID: 72932736
• Molecular Formula: C22H36N4O2
• Molecular Weight: 388.56 g/mol
• Exact Mass: 388.28
• IUPAC Name: [2-(dimethylamino)phenyl]-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
• SMILES: CN1CCN([C@H]2CCN(C(=O)c3ccccc3N(C)C)C[C@H]2CCCO)CC1
• InChI: InChI=1S/C22H36N4O2/c1-23(2)21-9-5-4-8-19(21)22(28)26-11-10-20(18(17-26)7-6-16-27)25-14-12-24(3)13-15-25/h4-5,8-9,18,20,27H,6-7,10-17H2,1-3H3/t18-,20+/m1/s1
• InChIKey: BXUBNGVRSSXRNM-QUCCMNQESA-N
• XLogP: 1.60
• TPSA: 50.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.56
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)phenyl]-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?

The IUPAC name of [2-(dimethylamino)phenyl]-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone (CID 72932736) is [2-(dimethylamino)phenyl]-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone.

What is the SMILES notation for [2-(dimethylamino)phenyl]-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?

The canonical SMILES for [2-(dimethylamino)phenyl]-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone is CN1CCN([C@H]2CCN(C(=O)c3ccccc3N(C)C)C[C@H]2CCCO)CC1.

What is the InChIKey of [2-(dimethylamino)phenyl]-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?

The InChIKey is BXUBNGVRSSXRNM-QUCCMNQESA-N. The full InChI is InChI=1S/C22H36N4O2/c1-23(2)21-9-5-4-8-19(21)22(28)26-11-10-20(18(17-26)7-6-16-27)25-14-12-24(3)13-15-25/h4-5,8-9,18,20,27H,6-7,10-17H2,1-3H3/t18-,20+/m1/s1.

What are the key properties of [2-(dimethylamino)phenyl]-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?

[2-(dimethylamino)phenyl]-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone has a molecular weight of 388.56 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(dimethylamino)phenyl]-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 72932736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).