(2S)-2-amino-1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one

C18H29N7O — CID 72869616

About (2S)-2-amino-1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one

(2S)-2-amino-1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one (PubChem CID 72869616) has the molecular formula C18H29N7O and a molecular weight of 359.48 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-amino-1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one
• PubChem CID: 72869616
• Molecular Formula: C18H29N7O
• Molecular Weight: 359.48 g/mol
• Exact Mass: 359.24
• IUPAC Name: (2S)-2-amino-1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one
• SMILES: CN(C)CCn1ccnc1C1CCN(C(=O)[C@@H](N)Cc2cnc[nH]2)CC1
• InChI: InChI=1S/C18H29N7O/c1-23(2)9-10-24-8-5-21-17(24)14-3-6-25(7-4-14)18(26)16(19)11-15-12-20-13-22-15/h5,8,12-14,16H,3-4,6-7,9-11,19H2,1-2H3,(H,20,22)/t16-/m0/s1
• InChIKey: UIJDYSUHGXBHAC-INIZCTEOSA-N
• XLogP: 0.44
• TPSA: 96.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.48
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one?

The IUPAC name of (2S)-2-amino-1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one (CID 72869616) is (2S)-2-amino-1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one.

What is the SMILES notation for (2S)-2-amino-1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one?

The canonical SMILES for (2S)-2-amino-1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one is CN(C)CCn1ccnc1C1CCN(C(=O)[C@@H](N)Cc2cnc[nH]2)CC1.

What is the InChIKey of (2S)-2-amino-1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one?

The InChIKey is UIJDYSUHGXBHAC-INIZCTEOSA-N. The full InChI is InChI=1S/C18H29N7O/c1-23(2)9-10-24-8-5-21-17(24)14-3-6-25(7-4-14)18(26)16(19)11-15-12-20-13-22-15/h5,8,12-14,16H,3-4,6-7,9-11,19H2,1-2H3,(H,20,22)/t16-/m0/s1.

What are the key properties of (2S)-2-amino-1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one?

(2S)-2-amino-1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one has a molecular weight of 359.48 g/mol, XLogP of 0.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-1-[4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one is sourced from PubChem (CID 72869616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).