3,4-diamino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one

C20H31N5O2 — CID 66786110

About 3,4-diamino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one

3,4-diamino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one (PubChem CID 66786110) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 3,4-diamino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 3,4-diamino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
• PubChem CID: 66786110
• Molecular Formula: C20H31N5O2
• Molecular Weight: 373.50 g/mol
• Exact Mass: 373.25
• IUPAC Name: 3,4-diamino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
• SMILES: COCCCn1c(C2CCCN(C(=O)CC(N)CN)C2)nc2ccccc21
• InChI: InChI=1S/C20H31N5O2/c1-27-11-5-10-25-18-8-3-2-7-17(18)23-20(25)15-6-4-9-24(14-15)19(26)12-16(22)13-21/h2-3,7-8,15-16H,4-6,9-14,21-22H2,1H3
• InChIKey: SEPILITZQWTPPG-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 99.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.50
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one?

The IUPAC name of 3,4-diamino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one (CID 66786110) is 3,4-diamino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one.

What is the SMILES notation for 3,4-diamino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one?

The canonical SMILES for 3,4-diamino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one is COCCCn1c(C2CCCN(C(=O)CC(N)CN)C2)nc2ccccc21.

What is the InChIKey of 3,4-diamino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one?

The InChIKey is SEPILITZQWTPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2/c1-27-11-5-10-25-18-8-3-2-7-17(18)23-20(25)15-6-4-9-24(14-15)19(26)12-16(22)13-21/h2-3,7-8,15-16H,4-6,9-14,21-22H2,1H3.

What are the key properties of 3,4-diamino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one?

3,4-diamino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one has a molecular weight of 373.50 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-diamino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 66786110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).