2-[ethyl-[3-[[4-ethyl-3-(1H-imidazol-2-yl)piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid

C18H30N6O3 — CID 122025541

About 2-[ethyl-[3-[[4-ethyl-3-(1H-imidazol-2-yl)piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[[4-ethyl-3-(1H-imidazol-2-yl)piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid (PubChem CID 122025541) has the molecular formula C18H30N6O3 and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-[ethyl-[3-[[4-ethyl-3-(1H-imidazol-2-yl)piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[ethyl-[3-[[4-ethyl-3-(1H-imidazol-2-yl)piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
• PubChem CID: 122025541
• Molecular Formula: C18H30N6O3
• Molecular Weight: 378.48 g/mol
• Exact Mass: 378.24
• IUPAC Name: 2-[ethyl-[3-[[4-ethyl-3-(1H-imidazol-2-yl)piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
• SMILES: CCN(CC(=O)O)C1CC(NC(=O)N2CCN(CC)C(c3ncc[nH]3)C2)C1
• InChI: InChI=1S/C18H30N6O3/c1-3-22-7-8-24(11-15(22)17-19-5-6-20-17)18(27)21-13-9-14(10-13)23(4-2)12-16(25)26/h5-6,13-15H,3-4,7-12H2,1-2H3,(H,19,20)(H,21,27)(H,25,26)
• InChIKey: FLOWUMLPBCPWLS-UHFFFAOYSA-N
• XLogP: 0.74
• TPSA: 104.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.48
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[[4-ethyl-3-(1H-imidazol-2-yl)piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid?

The IUPAC name of 2-[ethyl-[3-[[4-ethyl-3-(1H-imidazol-2-yl)piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid (CID 122025541) is 2-[ethyl-[3-[[4-ethyl-3-(1H-imidazol-2-yl)piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid.

What is the SMILES notation for 2-[ethyl-[3-[[4-ethyl-3-(1H-imidazol-2-yl)piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid?

The canonical SMILES for 2-[ethyl-[3-[[4-ethyl-3-(1H-imidazol-2-yl)piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)N2CCN(CC)C(c3ncc[nH]3)C2)C1.

What is the InChIKey of 2-[ethyl-[3-[[4-ethyl-3-(1H-imidazol-2-yl)piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid?

The InChIKey is FLOWUMLPBCPWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O3/c1-3-22-7-8-24(11-15(22)17-19-5-6-20-17)18(27)21-13-9-14(10-13)23(4-2)12-16(25)26/h5-6,13-15H,3-4,7-12H2,1-2H3,(H,19,20)(H,21,27)(H,25,26).

What are the key properties of 2-[ethyl-[3-[[4-ethyl-3-(1H-imidazol-2-yl)piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid?

2-[ethyl-[3-[[4-ethyl-3-(1H-imidazol-2-yl)piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid has a molecular weight of 378.48 g/mol, XLogP of 0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[ethyl-[3-[[4-ethyl-3-(1H-imidazol-2-yl)piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122025541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).