1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]methanamine;N'-butylbenzenecarboximidamide;3-butyl-2-phenylimidazole-4-carbaldehyde;(3-butyl-2-phenylimidazol-4-yl)methanol;methyl benzenecarboximidate

C69H84N10O5 — CID 158842297

About 1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]methanamine;N'-butylbenzenecarboximidamide;3-butyl-2-phenylimidazole-4-carbaldehyde;(3-butyl-2-phenylimidazol-4-yl)methanol;methyl benzenecarboximidate

1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]methanamine;N'-butylbenzenecarboximidamide;3-butyl-2-phenylimidazole-4-carbaldehyde;(3-butyl-2-phenylimidazol-4-yl)methanol;methyl benzenecarboximidate (PubChem CID 158842297) has the molecular formula C69H84N10O5 and a molecular weight of 1133.50 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]methanamine;N'-butylbenzenecarboximidamide;3-butyl-2-phenylimidazole-4-carbaldehyde;(3-butyl-2-phenylimidazol-4-yl)methanol;methyl benzenecarboximidate.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]methanamine;N'-butylbenzenecarboximidamide;3-butyl-2-phenylimidazole-4-carbaldehyde;(3-butyl-2-phenylimidazol-4-yl)methanol;methyl benzenecarboximidate
• PubChem CID: 158842297
• Molecular Formula: C69H84N10O5
• Molecular Weight: 1133.50 g/mol
• Exact Mass: 1132.66
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]methanamine;N'-butylbenzenecarboximidamide;3-butyl-2-phenylimidazole-4-carbaldehyde;(3-butyl-2-phenylimidazol-4-yl)methanol;methyl benzenecarboximidate
• SMILES: CCCC/N=C(\N)c1ccccc1.CCCCn1c(C=O)cnc1-c1ccccc1.CCCCn1c(CNCc2ccc3c(c2)OCO3)cnc1-c1ccccc1.CCCCn1c(CO)cnc1-c1ccccc1.[H]/N=C(\OC)c1ccccc1
• InChI: InChI=1S/C22H25N3O2.C14H18N2O.C14H16N2O.C11H16N2.C8H9NO/c1-2-3-11-25-19(15-24-22(25)18-7-5-4-6-8-18)14-23-13-17-9-10-20-21(12-17)27-16-26-20;2*1-2-3-9-16-13(11-17)10-15-14(16)12-7-5-4-6-8-12;1-2-3-9-13-11(12)10-7-5-4-6-8-10;1-10-8(9)7-5-3-2-4-6-7/h4-10,12,15,23H,2-3,11,13-14,16H2,1H3;4-8,10,17H,2-3,9,11H2,1H3;4-8,10-11H,2-3,9H2,1H3;4-8H,2-3,9H2,1H3,(H2,12,13);2-6,9H,1H3/b;;;;9-8-
• InChIKey: IYJXOEDUOXGTIT-NVGYBUNZSA-N
• XLogP: 14.22
• TPSA: 192.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.50
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]methanamine;N'-butylbenzenecarboximidamide;3-butyl-2-phenylimidazole-4-carbaldehyde;(3-butyl-2-phenylimidazol-4-yl)methanol;methyl benzenecarboximidate?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]methanamine;N'-butylbenzenecarboximidamide;3-butyl-2-phenylimidazole-4-carbaldehyde;(3-butyl-2-phenylimidazol-4-yl)methanol;methyl benzenecarboximidate (CID 158842297) is 1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]methanamine;N'-butylbenzenecarboximidamide;3-butyl-2-phenylimidazole-4-carbaldehyde;(3-butyl-2-phenylimidazol-4-yl)methanol;methyl benzenecarboximidate.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]methanamine;N'-butylbenzenecarboximidamide;3-butyl-2-phenylimidazole-4-carbaldehyde;(3-butyl-2-phenylimidazol-4-yl)methanol;methyl benzenecarboximidate?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]methanamine;N'-butylbenzenecarboximidamide;3-butyl-2-phenylimidazole-4-carbaldehyde;(3-butyl-2-phenylimidazol-4-yl)methanol;methyl benzenecarboximidate is CCCC/N=C(\N)c1ccccc1.CCCCn1c(C=O)cnc1-c1ccccc1.CCCCn1c(CNCc2ccc3c(c2)OCO3)cnc1-c1ccccc1.CCCCn1c(CO)cnc1-c1ccccc1.[H]/N=C(\OC)c1ccccc1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]methanamine;N'-butylbenzenecarboximidamide;3-butyl-2-phenylimidazole-4-carbaldehyde;(3-butyl-2-phenylimidazol-4-yl)methanol;methyl benzenecarboximidate?

The InChIKey is IYJXOEDUOXGTIT-NVGYBUNZSA-N. The full InChI is InChI=1S/C22H25N3O2.C14H18N2O.C14H16N2O.C11H16N2.C8H9NO/c1-2-3-11-25-19(15-24-22(25)18-7-5-4-6-8-18)14-23-13-17-9-10-20-21(12-17)27-16-26-20;2*1-2-3-9-16-13(11-17)10-15-14(16)12-7-5-4-6-8-12;1-2-3-9-13-11(12)10-7-5-4-6-8-10;1-10-8(9)7-5-3-2-4-6-7/h4-10,12,15,23H,2-3,11,13-14,16H2,1H3;4-8,10,17H,2-3,9,11H2,1H3;4-8,10-11H,2-3,9H2,1H3;4-8H,2-3,9H2,1H3,(H2,12,13);2-6,9H,1H3/b;;;;9-8-.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]methanamine;N'-butylbenzenecarboximidamide;3-butyl-2-phenylimidazole-4-carbaldehyde;(3-butyl-2-phenylimidazol-4-yl)methanol;methyl benzenecarboximidate?

1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]methanamine;N'-butylbenzenecarboximidamide;3-butyl-2-phenylimidazole-4-carbaldehyde;(3-butyl-2-phenylimidazol-4-yl)methanol;methyl benzenecarboximidate has a molecular weight of 1133.50 g/mol, XLogP of 14.22, 23 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]methanamine;N'-butylbenzenecarboximidamide;3-butyl-2-phenylimidazole-4-carbaldehyde;(3-butyl-2-phenylimidazol-4-yl)methanol;methyl benzenecarboximidate is sourced from PubChem (CID 158842297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).