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

C99H113N13O10 — CID 159959904

About 1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]methanamine;N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide;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-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide;N'-butylbenzenecarboximidamide;3-butyl-2-phenylimidazole-4-carbaldehyde;(3-butyl-2-phenylimidazol-4-yl)methanol;methyl benzenecarboximidate (PubChem CID 159959904) has the molecular formula C99H113N13O10 and a molecular weight of 1645.07 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]methanamine;N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide;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-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide;N'-butylbenzenecarboximidamide;3-butyl-2-phenylimidazole-4-carbaldehyde;(3-butyl-2-phenylimidazol-4-yl)methanol;methyl benzenecarboximidate
• PubChem CID: 159959904
• Molecular Formula: C99H113N13O10
• Molecular Weight: 1645.07 g/mol
• Exact Mass: 1643.87
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]methanamine;N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide;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(CN(Cc2ccc3c(c2)OCO3)C(=O)c2ccc3c(c2)OCO3)cnc1-c1ccccc1.CCCCn1c(CNCc2ccc3c(c2)OCO3)cnc1-c1ccccc1.CCCCn1c(CO)cnc1-c1ccccc1.[H]/N=C(\OC)c1ccccc1
• InChI: InChI=1S/C30H29N3O5.C22H25N3O2.C14H18N2O.C14H16N2O.C11H16N2.C8H9NO/c1-2-3-13-33-24(16-31-29(33)22-7-5-4-6-8-22)18-32(17-21-9-11-25-27(14-21)37-19-35-25)30(34)23-10-12-26-28(15-23)38-20-36-26;1-2-3-11-25-19(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/h4-12,14-16H,2-3,13,17-20H2,1H3;4-10,12,15,23H,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: ODETVYHPGYXYIB-WNCHRDSPSA-N
• XLogP: 19.87
• TPSA: 267.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 32
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1645.07
LogP ≤ 5	19.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

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-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide;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-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide;N'-butylbenzenecarboximidamide;3-butyl-2-phenylimidazole-4-carbaldehyde;(3-butyl-2-phenylimidazol-4-yl)methanol;methyl benzenecarboximidate (CID 159959904) is 1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]methanamine;N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide;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-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide;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-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide;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(CN(Cc2ccc3c(c2)OCO3)C(=O)c2ccc3c(c2)OCO3)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-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide;N'-butylbenzenecarboximidamide;3-butyl-2-phenylimidazole-4-carbaldehyde;(3-butyl-2-phenylimidazol-4-yl)methanol;methyl benzenecarboximidate?

The InChIKey is ODETVYHPGYXYIB-WNCHRDSPSA-N. The full InChI is InChI=1S/C30H29N3O5.C22H25N3O2.C14H18N2O.C14H16N2O.C11H16N2.C8H9NO/c1-2-3-13-33-24(16-31-29(33)22-7-5-4-6-8-22)18-32(17-21-9-11-25-27(14-21)37-19-35-25)30(34)23-10-12-26-28(15-23)38-20-36-26;1-2-3-11-25-19(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/h4-12,14-16H,2-3,13,17-20H2,1H3;4-10,12,15,23H,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-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide;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-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide;N'-butylbenzenecarboximidamide;3-butyl-2-phenylimidazole-4-carbaldehyde;(3-butyl-2-phenylimidazol-4-yl)methanol;methyl benzenecarboximidate has a molecular weight of 1645.07 g/mol, XLogP of 19.87, 32 rotatable bonds, 4 hydrogen bond donors, and 21 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-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide;N'-butylbenzenecarboximidamide;3-butyl-2-phenylimidazole-4-carbaldehyde;(3-butyl-2-phenylimidazol-4-yl)methanol;methyl benzenecarboximidate is sourced from PubChem (CID 159959904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).