[1-[2-[[2-[3-[2-(2-hydroxyethylamino)ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate

C45H49N5O5 — CID 69063917

About [1-[2-[[2-[3-[2-(2-hydroxyethylamino)ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate

[1-[2-[[2-[3-[2-(2-hydroxyethylamino)ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate (PubChem CID 69063917) has the molecular formula C45H49N5O5 and a molecular weight of 739.92 g/mol. Its IUPAC name is [1-[2-[[2-[3-[2-(2-hydroxyethylamino)ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[2-[[2-[3-[2-(2-hydroxyethylamino)ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate
• PubChem CID: 69063917
• Molecular Formula: C45H49N5O5
• Molecular Weight: 739.92 g/mol
• Exact Mass: 739.37
• IUPAC Name: [1-[2-[[2-[3-[2-(2-hydroxyethylamino)ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate
• SMILES: O=C(CNCCN1CCC(OC(=O)N(c2ccccc2-c2ccccc2)c2ccccc2-c2ccccc2)CC1)c1cccc(C(=O)NCCNCCO)c1
• InChI: InChI=1S/C45H49N5O5/c51-31-27-46-24-25-48-44(53)37-17-11-16-36(32-37)43(52)33-47-26-30-49-28-22-38(23-29-49)55-45(54)50(41-20-9-7-18-39(41)34-12-3-1-4-13-34)42-21-10-8-19-40(42)35-14-5-2-6-15-35/h1-21,32,38,46-47,51H,22-31,33H2,(H,48,53)
• InChIKey: IBTAKSBPGHTBFY-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 123.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.92
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[2-[3-[2-(2-hydroxyethylamino)ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate?

The IUPAC name of [1-[2-[[2-[3-[2-(2-hydroxyethylamino)ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate (CID 69063917) is [1-[2-[[2-[3-[2-(2-hydroxyethylamino)ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[2-[[2-[3-[2-(2-hydroxyethylamino)ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[2-[[2-[3-[2-(2-hydroxyethylamino)ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate is O=C(CNCCN1CCC(OC(=O)N(c2ccccc2-c2ccccc2)c2ccccc2-c2ccccc2)CC1)c1cccc(C(=O)NCCNCCO)c1.

What is the InChIKey of [1-[2-[[2-[3-[2-(2-hydroxyethylamino)ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate?

The InChIKey is IBTAKSBPGHTBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49N5O5/c51-31-27-46-24-25-48-44(53)37-17-11-16-36(32-37)43(52)33-47-26-30-49-28-22-38(23-29-49)55-45(54)50(41-20-9-7-18-39(41)34-12-3-1-4-13-34)42-21-10-8-19-40(42)35-14-5-2-6-15-35/h1-21,32,38,46-47,51H,22-31,33H2,(H,48,53).

What are the key properties of [1-[2-[[2-[3-[2-(2-hydroxyethylamino)ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate?

[1-[2-[[2-[3-[2-(2-hydroxyethylamino)ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate has a molecular weight of 739.92 g/mol, XLogP of 6.54, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[2-[3-[2-(2-hydroxyethylamino)ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate is sourced from PubChem (CID 69063917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).