tert-butyl N-[2-[[4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]benzoyl]amino]phenyl]carbamate

C28H40N4O3 — CID 58001102

About tert-butyl N-[2-[[4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]benzoyl]amino]phenyl]carbamate

tert-butyl N-[2-[[4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]benzoyl]amino]phenyl]carbamate (PubChem CID 58001102) has the molecular formula C28H40N4O3 and a molecular weight of 480.65 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]benzoyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]benzoyl]amino]phenyl]carbamate
• PubChem CID: 58001102
• Molecular Formula: C28H40N4O3
• Molecular Weight: 480.65 g/mol
• Exact Mass: 480.31
• IUPAC Name: tert-butyl N-[2-[[4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]benzoyl]amino]phenyl]carbamate
• SMILES: CC1CCN(CCCNCc2ccc(C(=O)Nc3ccccc3NC(=O)OC(C)(C)C)cc2)CC1
• InChI: InChI=1S/C28H40N4O3/c1-21-14-18-32(19-15-21)17-7-16-29-20-22-10-12-23(13-11-22)26(33)30-24-8-5-6-9-25(24)31-27(34)35-28(2,3)4/h5-6,8-13,21,29H,7,14-20H2,1-4H3,(H,30,33)(H,31,34)
• InChIKey: UFWLVBHRBWMDGJ-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.65
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]benzoyl]amino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]benzoyl]amino]phenyl]carbamate (CID 58001102) is tert-butyl N-[2-[[4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]benzoyl]amino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]benzoyl]amino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]benzoyl]amino]phenyl]carbamate is CC1CCN(CCCNCc2ccc(C(=O)Nc3ccccc3NC(=O)OC(C)(C)C)cc2)CC1.

What is the InChIKey of tert-butyl N-[2-[[4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]benzoyl]amino]phenyl]carbamate?

The InChIKey is UFWLVBHRBWMDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O3/c1-21-14-18-32(19-15-21)17-7-16-29-20-22-10-12-23(13-11-22)26(33)30-24-8-5-6-9-25(24)31-27(34)35-28(2,3)4/h5-6,8-13,21,29H,7,14-20H2,1-4H3,(H,30,33)(H,31,34).

What are the key properties of tert-butyl N-[2-[[4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]benzoyl]amino]phenyl]carbamate?

tert-butyl N-[2-[[4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]benzoyl]amino]phenyl]carbamate has a molecular weight of 480.65 g/mol, XLogP of 5.50, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 58001102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).