acetic acid;4-[[[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]benzenecarboximidamide

C34H43N7O8 — CID 159263493

About acetic acid;4-[[[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]benzenecarboximidamide

acetic acid;4-[[[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]benzenecarboximidamide (PubChem CID 159263493) has the molecular formula C34H43N7O8 and a molecular weight of 677.76 g/mol. Its IUPAC name is acetic acid;4-[[[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]benzenecarboximidamide.

Molecular Properties

• Compound Name: acetic acid;4-[[[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]benzenecarboximidamide
• PubChem CID: 159263493
• Molecular Formula: C34H43N7O8
• Molecular Weight: 677.76 g/mol
• Exact Mass: 677.32
• IUPAC Name: acetic acid;4-[[[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]benzenecarboximidamide
• SMILES: CC(=O)O.CC(=O)O.[H]/N=C(\N)c1ccc(NC(c2ccc(OCCN3CCCC3)c(OC)c2)c2nn(-c3ccccc3OC)c(=O)[nH]2)cc1
• InChI: InChI=1S/C30H35N7O4.2C2H4O2/c1-39-24-8-4-3-7-23(24)37-30(38)34-29(35-37)27(33-22-12-9-20(10-13-22)28(31)32)21-11-14-25(26(19-21)40-2)41-18-17-36-15-5-6-16-36;2*1-2(3)4/h3-4,7-14,19,27,33H,5-6,15-18H2,1-2H3,(H3,31,32)(H,34,35,38);2*1H3,(H,3,4)
• InChIKey: KWUNDNHWIKHSMF-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 218.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	677.76
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[[[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]benzenecarboximidamide?

The IUPAC name of acetic acid;4-[[[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]benzenecarboximidamide (CID 159263493) is acetic acid;4-[[[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]benzenecarboximidamide.

What is the SMILES notation for acetic acid;4-[[[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]benzenecarboximidamide?

The canonical SMILES for acetic acid;4-[[[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]benzenecarboximidamide is CC(=O)O.CC(=O)O.[H]/N=C(\N)c1ccc(NC(c2ccc(OCCN3CCCC3)c(OC)c2)c2nn(-c3ccccc3OC)c(=O)[nH]2)cc1.

What is the InChIKey of acetic acid;4-[[[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]benzenecarboximidamide?

The InChIKey is KWUNDNHWIKHSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O4.2C2H4O2/c1-39-24-8-4-3-7-23(24)37-30(38)34-29(35-37)27(33-22-12-9-20(10-13-22)28(31)32)21-11-14-25(26(19-21)40-2)41-18-17-36-15-5-6-16-36;2*1-2(3)4/h3-4,7-14,19,27,33H,5-6,15-18H2,1-2H3,(H3,31,32)(H,34,35,38);2*1H3,(H,3,4).

What are the key properties of acetic acid;4-[[[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]benzenecarboximidamide?

acetic acid;4-[[[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]benzenecarboximidamide has a molecular weight of 677.76 g/mol, XLogP of 3.72, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;4-[[[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]benzenecarboximidamide is sourced from PubChem (CID 159263493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).