N-(3-aminopropyl)-N-[1-(1-benzyl-5-oxo-4-propan-2-ylideneimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide;tert-butyl N-[3-[[1-(1-benzyl-5-oxo-4-propan-2-ylideneimidazol-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate

C61H80N8O6 — CID 159906405

About N-(3-aminopropyl)-N-[1-(1-benzyl-5-oxo-4-propan-2-ylideneimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide;tert-butyl N-[3-[[1-(1-benzyl-5-oxo-4-propan-2-ylideneimidazol-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate

N-(3-aminopropyl)-N-[1-(1-benzyl-5-oxo-4-propan-2-ylideneimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide;tert-butyl N-[3-[[1-(1-benzyl-5-oxo-4-propan-2-ylideneimidazol-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate (PubChem CID 159906405) has the molecular formula C61H80N8O6 and a molecular weight of 1021.36 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(1-benzyl-5-oxo-4-propan-2-ylideneimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide;tert-butyl N-[3-[[1-(1-benzyl-5-oxo-4-propan-2-ylideneimidazol-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate.

Molecular Properties

• Compound Name: N-(3-aminopropyl)-N-[1-(1-benzyl-5-oxo-4-propan-2-ylideneimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide;tert-butyl N-[3-[[1-(1-benzyl-5-oxo-4-propan-2-ylideneimidazol-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate
• PubChem CID: 159906405
• Molecular Formula: C61H80N8O6
• Molecular Weight: 1021.36 g/mol
• Exact Mass: 1020.62
• IUPAC Name: N-(3-aminopropyl)-N-[1-(1-benzyl-5-oxo-4-propan-2-ylideneimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide;tert-butyl N-[3-[[1-(1-benzyl-5-oxo-4-propan-2-ylideneimidazol-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate
• SMILES: CC(C)=C1N=C(C(C(C)C)N(CCCN)C(=O)c2ccc(C)cc2)N(Cc2ccccc2)C1=O.CC(C)=C1N=C(C(C(C)C)N(CCCNC(=O)OC(C)(C)C)C(=O)c2ccc(C)cc2)N(Cc2ccccc2)C1=O
• InChI: InChI=1S/C33H44N4O4.C28H36N4O2/c1-22(2)27-31(39)37(21-25-13-10-9-11-14-25)29(35-27)28(23(3)4)36(30(38)26-17-15-24(5)16-18-26)20-12-19-34-32(40)41-33(6,7)8;1-19(2)24-28(34)32(18-22-10-7-6-8-11-22)26(30-24)25(20(3)4)31(17-9-16-29)27(33)23-14-12-21(5)13-15-23/h9-11,13-18,23,28H,12,19-21H2,1-8H3,(H,34,40);6-8,10-15,20,25H,9,16-18,29H2,1-5H3
• InChIKey: NWPZQMYJZDOGHO-UHFFFAOYSA-N
• XLogP: 10.66
• TPSA: 170.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.36
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[1-(1-benzyl-5-oxo-4-propan-2-ylideneimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide;tert-butyl N-[3-[[1-(1-benzyl-5-oxo-4-propan-2-ylideneimidazol-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate?

The IUPAC name of N-(3-aminopropyl)-N-[1-(1-benzyl-5-oxo-4-propan-2-ylideneimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide;tert-butyl N-[3-[[1-(1-benzyl-5-oxo-4-propan-2-ylideneimidazol-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate (CID 159906405) is N-(3-aminopropyl)-N-[1-(1-benzyl-5-oxo-4-propan-2-ylideneimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide;tert-butyl N-[3-[[1-(1-benzyl-5-oxo-4-propan-2-ylideneimidazol-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate.

What is the SMILES notation for N-(3-aminopropyl)-N-[1-(1-benzyl-5-oxo-4-propan-2-ylideneimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide;tert-butyl N-[3-[[1-(1-benzyl-5-oxo-4-propan-2-ylideneimidazol-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate?

The canonical SMILES for N-(3-aminopropyl)-N-[1-(1-benzyl-5-oxo-4-propan-2-ylideneimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide;tert-butyl N-[3-[[1-(1-benzyl-5-oxo-4-propan-2-ylideneimidazol-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate is CC(C)=C1N=C(C(C(C)C)N(CCCN)C(=O)c2ccc(C)cc2)N(Cc2ccccc2)C1=O.CC(C)=C1N=C(C(C(C)C)N(CCCNC(=O)OC(C)(C)C)C(=O)c2ccc(C)cc2)N(Cc2ccccc2)C1=O.

What is the InChIKey of N-(3-aminopropyl)-N-[1-(1-benzyl-5-oxo-4-propan-2-ylideneimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide;tert-butyl N-[3-[[1-(1-benzyl-5-oxo-4-propan-2-ylideneimidazol-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate?

The InChIKey is NWPZQMYJZDOGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O4.C28H36N4O2/c1-22(2)27-31(39)37(21-25-13-10-9-11-14-25)29(35-27)28(23(3)4)36(30(38)26-17-15-24(5)16-18-26)20-12-19-34-32(40)41-33(6,7)8;1-19(2)24-28(34)32(18-22-10-7-6-8-11-22)26(30-24)25(20(3)4)31(17-9-16-29)27(33)23-14-12-21(5)13-15-23/h9-11,13-18,23,28H,12,19-21H2,1-8H3,(H,34,40);6-8,10-15,20,25H,9,16-18,29H2,1-5H3.

What are the key properties of N-(3-aminopropyl)-N-[1-(1-benzyl-5-oxo-4-propan-2-ylideneimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide;tert-butyl N-[3-[[1-(1-benzyl-5-oxo-4-propan-2-ylideneimidazol-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate?

N-(3-aminopropyl)-N-[1-(1-benzyl-5-oxo-4-propan-2-ylideneimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide;tert-butyl N-[3-[[1-(1-benzyl-5-oxo-4-propan-2-ylideneimidazol-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate has a molecular weight of 1021.36 g/mol, XLogP of 10.66, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminopropyl)-N-[1-(1-benzyl-5-oxo-4-propan-2-ylideneimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide;tert-butyl N-[3-[[1-(1-benzyl-5-oxo-4-propan-2-ylideneimidazol-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate is sourced from PubChem (CID 159906405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).