1-[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-1-[2-[(1S)-1-phenylethoxy]ethyl]urea

C25H33ClN2O5 — CID 167096148

About 1-[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-1-[2-[(1S)-1-phenylethoxy]ethyl]urea

1-[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-1-[2-[(1S)-1-phenylethoxy]ethyl]urea (PubChem CID 167096148) has the molecular formula C25H33ClN2O5 and a molecular weight of 477.00 g/mol. Its IUPAC name is 1-[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-1-[2-[(1S)-1-phenylethoxy]ethyl]urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-1-[2-[(1S)-1-phenylethoxy]ethyl]urea
• PubChem CID: 167096148
• Molecular Formula: C25H33ClN2O5
• Molecular Weight: 477.00 g/mol
• Exact Mass: 476.21
• IUPAC Name: 1-[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-1-[2-[(1S)-1-phenylethoxy]ethyl]urea
• SMILES: CCOc1cc([C@@H](C)N(CCO[C@@H](C)c2ccccc2)C(N)=O)c(Cl)c(OCC)c1C(C)=O
• InChI: InChI=1S/C25H33ClN2O5/c1-6-31-21-15-20(23(26)24(32-7-2)22(21)17(4)29)16(3)28(25(27)30)13-14-33-18(5)19-11-9-8-10-12-19/h8-12,15-16,18H,6-7,13-14H2,1-5H3,(H2,27,30)/t16-,18+/m1/s1
• InChIKey: TYXKYDODKKBSSZ-AEFFLSMTSA-N
• XLogP: 5.56
• TPSA: 91.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.00
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-1-[2-[(1S)-1-phenylethoxy]ethyl]urea?

The IUPAC name of 1-[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-1-[2-[(1S)-1-phenylethoxy]ethyl]urea (CID 167096148) is 1-[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-1-[2-[(1S)-1-phenylethoxy]ethyl]urea.

What is the SMILES notation for 1-[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-1-[2-[(1S)-1-phenylethoxy]ethyl]urea?

The canonical SMILES for 1-[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-1-[2-[(1S)-1-phenylethoxy]ethyl]urea is CCOc1cc([C@@H](C)N(CCO[C@@H](C)c2ccccc2)C(N)=O)c(Cl)c(OCC)c1C(C)=O.

What is the InChIKey of 1-[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-1-[2-[(1S)-1-phenylethoxy]ethyl]urea?

The InChIKey is TYXKYDODKKBSSZ-AEFFLSMTSA-N. The full InChI is InChI=1S/C25H33ClN2O5/c1-6-31-21-15-20(23(26)24(32-7-2)22(21)17(4)29)16(3)28(25(27)30)13-14-33-18(5)19-11-9-8-10-12-19/h8-12,15-16,18H,6-7,13-14H2,1-5H3,(H2,27,30)/t16-,18+/m1/s1.

What are the key properties of 1-[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-1-[2-[(1S)-1-phenylethoxy]ethyl]urea?

1-[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-1-[2-[(1S)-1-phenylethoxy]ethyl]urea has a molecular weight of 477.00 g/mol, XLogP of 5.56, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-1-[2-[(1S)-1-phenylethoxy]ethyl]urea is sourced from PubChem (CID 167096148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).