2-[cyclopropylmethyl-[3-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclobutyl]amino]acetic acid

C19H26N2O5 — CID 122041774

About 2-[cyclopropylmethyl-[3-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclobutyl]amino]acetic acid

2-[cyclopropylmethyl-[3-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclobutyl]amino]acetic acid (PubChem CID 122041774) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[3-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[cyclopropylmethyl-[3-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclobutyl]amino]acetic acid
• PubChem CID: 122041774
• Molecular Formula: C19H26N2O5
• Molecular Weight: 362.43 g/mol
• Exact Mass: 362.18
• IUPAC Name: 2-[cyclopropylmethyl-[3-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclobutyl]amino]acetic acid
• SMILES: COc1cc2c(cc1CNC1CC(N(CC(=O)O)CC3CC3)C1)OCO2
• InChI: InChI=1S/C19H26N2O5/c1-24-16-7-18-17(25-11-26-18)4-13(16)8-20-14-5-15(6-14)21(10-19(22)23)9-12-2-3-12/h4,7,12,14-15,20H,2-3,5-6,8-11H2,1H3,(H,22,23)
• InChIKey: FMLSZDHZSCBQRZ-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 80.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.43
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[3-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclobutyl]amino]acetic acid?

The IUPAC name of 2-[cyclopropylmethyl-[3-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclobutyl]amino]acetic acid (CID 122041774) is 2-[cyclopropylmethyl-[3-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclobutyl]amino]acetic acid.

What is the SMILES notation for 2-[cyclopropylmethyl-[3-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclobutyl]amino]acetic acid?

The canonical SMILES for 2-[cyclopropylmethyl-[3-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclobutyl]amino]acetic acid is COc1cc2c(cc1CNC1CC(N(CC(=O)O)CC3CC3)C1)OCO2.

What is the InChIKey of 2-[cyclopropylmethyl-[3-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclobutyl]amino]acetic acid?

The InChIKey is FMLSZDHZSCBQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-24-16-7-18-17(25-11-26-18)4-13(16)8-20-14-5-15(6-14)21(10-19(22)23)9-12-2-3-12/h4,7,12,14-15,20H,2-3,5-6,8-11H2,1H3,(H,22,23).

What are the key properties of 2-[cyclopropylmethyl-[3-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclobutyl]amino]acetic acid?

2-[cyclopropylmethyl-[3-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclobutyl]amino]acetic acid has a molecular weight of 362.43 g/mol, XLogP of 1.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropylmethyl-[3-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122041774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).