2-(2-aminoethoxy)ethanol;1-(1,3-benzodioxol-5-yl)-N-[3-(4-sulfanylphenyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen;dihydrate

C27H36N2O7S — CID 157477856

About 2-(2-aminoethoxy)ethanol;1-(1,3-benzodioxol-5-yl)-N-[3-(4-sulfanylphenyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen;dihydrate

2-(2-aminoethoxy)ethanol;1-(1,3-benzodioxol-5-yl)-N-[3-(4-sulfanylphenyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen;dihydrate (PubChem CID 157477856) has the molecular formula C27H36N2O7S and a molecular weight of 532.66 g/mol. Its IUPAC name is 2-(2-aminoethoxy)ethanol;1-(1,3-benzodioxol-5-yl)-N-[3-(4-sulfanylphenyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen;dihydrate.

Molecular Properties

• Compound Name: 2-(2-aminoethoxy)ethanol;1-(1,3-benzodioxol-5-yl)-N-[3-(4-sulfanylphenyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen;dihydrate
• PubChem CID: 157477856
• Molecular Formula: C27H36N2O7S
• Molecular Weight: 532.66 g/mol
• Exact Mass: 532.22
• IUPAC Name: 2-(2-aminoethoxy)ethanol;1-(1,3-benzodioxol-5-yl)-N-[3-(4-sulfanylphenyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen;dihydrate
• SMILES: NCCOCCO.O.O.O=C(Nc1cccc(-c2ccc(S)cc2)c1)C1(c2ccc3c(c2)OCO3)CC1.[H][H]
• InChI: InChI=1S/C23H19NO3S.C4H11NO2.2H2O.H2/c25-22(23(10-11-23)17-6-9-20-21(13-17)27-14-26-20)24-18-3-1-2-16(12-18)15-4-7-19(28)8-5-15;5-1-3-7-4-2-6;;;/h1-9,12-13,28H,10-11,14H2,(H,24,25);6H,1-5H2;2*1H2;1H
• InChIKey: NBBSEFMCAVESSF-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 166.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.66
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxy)ethanol;1-(1,3-benzodioxol-5-yl)-N-[3-(4-sulfanylphenyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen;dihydrate?

The IUPAC name of 2-(2-aminoethoxy)ethanol;1-(1,3-benzodioxol-5-yl)-N-[3-(4-sulfanylphenyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen;dihydrate (CID 157477856) is 2-(2-aminoethoxy)ethanol;1-(1,3-benzodioxol-5-yl)-N-[3-(4-sulfanylphenyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen;dihydrate.

What is the SMILES notation for 2-(2-aminoethoxy)ethanol;1-(1,3-benzodioxol-5-yl)-N-[3-(4-sulfanylphenyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen;dihydrate?

The canonical SMILES for 2-(2-aminoethoxy)ethanol;1-(1,3-benzodioxol-5-yl)-N-[3-(4-sulfanylphenyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen;dihydrate is NCCOCCO.O.O.O=C(Nc1cccc(-c2ccc(S)cc2)c1)C1(c2ccc3c(c2)OCO3)CC1.[H][H].

What is the InChIKey of 2-(2-aminoethoxy)ethanol;1-(1,3-benzodioxol-5-yl)-N-[3-(4-sulfanylphenyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen;dihydrate?

The InChIKey is NBBSEFMCAVESSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3S.C4H11NO2.2H2O.H2/c25-22(23(10-11-23)17-6-9-20-21(13-17)27-14-26-20)24-18-3-1-2-16(12-18)15-4-7-19(28)8-5-15;5-1-3-7-4-2-6;;;/h1-9,12-13,28H,10-11,14H2,(H,24,25);6H,1-5H2;2*1H2;1H.

What are the key properties of 2-(2-aminoethoxy)ethanol;1-(1,3-benzodioxol-5-yl)-N-[3-(4-sulfanylphenyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen;dihydrate?

2-(2-aminoethoxy)ethanol;1-(1,3-benzodioxol-5-yl)-N-[3-(4-sulfanylphenyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen;dihydrate has a molecular weight of 532.66 g/mol, XLogP of 2.59, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-aminoethoxy)ethanol;1-(1,3-benzodioxol-5-yl)-N-[3-(4-sulfanylphenyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen;dihydrate is sourced from PubChem (CID 157477856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).