[1-[3-(N-[3-[(2-hydroxyphenyl)methylamino]propanoylamino]anilino)-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C37H41N5O5 — CID 68717431

About [1-[3-(N-[3-[(2-hydroxyphenyl)methylamino]propanoylamino]anilino)-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[3-(N-[3-[(2-hydroxyphenyl)methylamino]propanoylamino]anilino)-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 68717431) has the molecular formula C37H41N5O5 and a molecular weight of 635.77 g/mol. Its IUPAC name is [1-[3-(N-[3-[(2-hydroxyphenyl)methylamino]propanoylamino]anilino)-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[3-(N-[3-[(2-hydroxyphenyl)methylamino]propanoylamino]anilino)-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 68717431
• Molecular Formula: C37H41N5O5
• Molecular Weight: 635.77 g/mol
• Exact Mass: 635.31
• IUPAC Name: [1-[3-(N-[3-[(2-hydroxyphenyl)methylamino]propanoylamino]anilino)-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: O=C(CCNCc1ccccc1O)NN(C(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)c1ccccc1
• InChI: InChI=1S/C37H41N5O5/c43-34-18-10-7-13-29(34)27-38-23-19-35(44)40-42(30-14-5-2-6-15-30)36(45)22-26-41-24-20-31(21-25-41)47-37(46)39-33-17-9-8-16-32(33)28-11-3-1-4-12-28/h1-18,31,38,43H,19-27H2,(H,39,46)(H,40,44)
• InChIKey: UTUUZOYPDMTBCZ-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 123.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.77
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-(N-[3-[(2-hydroxyphenyl)methylamino]propanoylamino]anilino)-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[3-(N-[3-[(2-hydroxyphenyl)methylamino]propanoylamino]anilino)-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 68717431) is [1-[3-(N-[3-[(2-hydroxyphenyl)methylamino]propanoylamino]anilino)-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[3-(N-[3-[(2-hydroxyphenyl)methylamino]propanoylamino]anilino)-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[3-(N-[3-[(2-hydroxyphenyl)methylamino]propanoylamino]anilino)-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is O=C(CCNCc1ccccc1O)NN(C(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)c1ccccc1.

What is the InChIKey of [1-[3-(N-[3-[(2-hydroxyphenyl)methylamino]propanoylamino]anilino)-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is UTUUZOYPDMTBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N5O5/c43-34-18-10-7-13-29(34)27-38-23-19-35(44)40-42(30-14-5-2-6-15-30)36(45)22-26-41-24-20-31(21-25-41)47-37(46)39-33-17-9-8-16-32(33)28-11-3-1-4-12-28/h1-18,31,38,43H,19-27H2,(H,39,46)(H,40,44).

What are the key properties of [1-[3-(N-[3-[(2-hydroxyphenyl)methylamino]propanoylamino]anilino)-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[3-(N-[3-[(2-hydroxyphenyl)methylamino]propanoylamino]anilino)-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 635.77 g/mol, XLogP of 5.71, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(N-[3-[(2-hydroxyphenyl)methylamino]propanoylamino]anilino)-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 68717431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).