2-(diethylamino)ethyl 3-butoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]benzoate

C38H51N3O7 — CID 21035562

About 2-(diethylamino)ethyl 3-butoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]benzoate

2-(diethylamino)ethyl 3-butoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]benzoate (PubChem CID 21035562) has the molecular formula C38H51N3O7 and a molecular weight of 661.84 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 3-butoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]benzoate.

Molecular Properties

• Compound Name: 2-(diethylamino)ethyl 3-butoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]benzoate
• PubChem CID: 21035562
• Molecular Formula: C38H51N3O7
• Molecular Weight: 661.84 g/mol
• Exact Mass: 661.37
• IUPAC Name: 2-(diethylamino)ethyl 3-butoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]benzoate
• SMILES: CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1NC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C38H51N3O7/c1-7-10-23-45-34-26-30(36(43)46-24-22-41(8-2)9-3)18-21-32(34)39-35(42)33(40-37(44)48-38(4,5)6)25-28-16-19-31(20-17-28)47-27-29-14-12-11-13-15-29/h11-21,26,33H,7-10,22-25,27H2,1-6H3,(H,39,42)(H,40,44)
• InChIKey: WMSWKVWKBHUPFY-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.84
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
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 2-(diethylamino)ethyl 3-butoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]benzoate?

The IUPAC name of 2-(diethylamino)ethyl 3-butoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]benzoate (CID 21035562) is 2-(diethylamino)ethyl 3-butoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]benzoate.

What is the SMILES notation for 2-(diethylamino)ethyl 3-butoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]benzoate?

The canonical SMILES for 2-(diethylamino)ethyl 3-butoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]benzoate is CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1NC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of 2-(diethylamino)ethyl 3-butoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]benzoate?

The InChIKey is WMSWKVWKBHUPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N3O7/c1-7-10-23-45-34-26-30(36(43)46-24-22-41(8-2)9-3)18-21-32(34)39-35(42)33(40-37(44)48-38(4,5)6)25-28-16-19-31(20-17-28)47-27-29-14-12-11-13-15-29/h11-21,26,33H,7-10,22-25,27H2,1-6H3,(H,39,42)(H,40,44).

What are the key properties of 2-(diethylamino)ethyl 3-butoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]benzoate?

2-(diethylamino)ethyl 3-butoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]benzoate has a molecular weight of 661.84 g/mol, XLogP of 7.02, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(diethylamino)ethyl 3-butoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]benzoate is sourced from PubChem (CID 21035562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).