1-[3-[4-[(2S)-2-(2-benzoylanilino)-3-morpholin-4-yl-3-oxopropyl]phenyl]phenyl]-3-heptyl-1-methylurea

C41H48N4O4 — CID 10462027

About 1-[3-[4-[(2S)-2-(2-benzoylanilino)-3-morpholin-4-yl-3-oxopropyl]phenyl]phenyl]-3-heptyl-1-methylurea

1-[3-[4-[(2S)-2-(2-benzoylanilino)-3-morpholin-4-yl-3-oxopropyl]phenyl]phenyl]-3-heptyl-1-methylurea (PubChem CID 10462027) has the molecular formula C41H48N4O4 and a molecular weight of 660.86 g/mol. Its IUPAC name is 1-[3-[4-[(2S)-2-(2-benzoylanilino)-3-morpholin-4-yl-3-oxopropyl]phenyl]phenyl]-3-heptyl-1-methylurea.

Molecular Properties

• Compound Name: 1-[3-[4-[(2S)-2-(2-benzoylanilino)-3-morpholin-4-yl-3-oxopropyl]phenyl]phenyl]-3-heptyl-1-methylurea
• PubChem CID: 10462027
• Molecular Formula: C41H48N4O4
• Molecular Weight: 660.86 g/mol
• Exact Mass: 660.37
• IUPAC Name: 1-[3-[4-[(2S)-2-(2-benzoylanilino)-3-morpholin-4-yl-3-oxopropyl]phenyl]phenyl]-3-heptyl-1-methylurea
• SMILES: CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)N3CCOCC3)cc2)c1
• InChI: InChI=1S/C41H48N4O4/c1-3-4-5-6-12-24-42-41(48)44(2)35-17-13-16-34(30-35)32-22-20-31(21-23-32)29-38(40(47)45-25-27-49-28-26-45)43-37-19-11-10-18-36(37)39(46)33-14-8-7-9-15-33/h7-11,13-23,30,38,43H,3-6,12,24-29H2,1-2H3,(H,42,48)/t38-/m0/s1
• InChIKey: LRGLNPDSQYEJFV-LHEWISCISA-N
• XLogP: 7.58
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.86
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(2S)-2-(2-benzoylanilino)-3-morpholin-4-yl-3-oxopropyl]phenyl]phenyl]-3-heptyl-1-methylurea?

The IUPAC name of 1-[3-[4-[(2S)-2-(2-benzoylanilino)-3-morpholin-4-yl-3-oxopropyl]phenyl]phenyl]-3-heptyl-1-methylurea (CID 10462027) is 1-[3-[4-[(2S)-2-(2-benzoylanilino)-3-morpholin-4-yl-3-oxopropyl]phenyl]phenyl]-3-heptyl-1-methylurea.

What is the SMILES notation for 1-[3-[4-[(2S)-2-(2-benzoylanilino)-3-morpholin-4-yl-3-oxopropyl]phenyl]phenyl]-3-heptyl-1-methylurea?

The canonical SMILES for 1-[3-[4-[(2S)-2-(2-benzoylanilino)-3-morpholin-4-yl-3-oxopropyl]phenyl]phenyl]-3-heptyl-1-methylurea is CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)N3CCOCC3)cc2)c1.

What is the InChIKey of 1-[3-[4-[(2S)-2-(2-benzoylanilino)-3-morpholin-4-yl-3-oxopropyl]phenyl]phenyl]-3-heptyl-1-methylurea?

The InChIKey is LRGLNPDSQYEJFV-LHEWISCISA-N. The full InChI is InChI=1S/C41H48N4O4/c1-3-4-5-6-12-24-42-41(48)44(2)35-17-13-16-34(30-35)32-22-20-31(21-23-32)29-38(40(47)45-25-27-49-28-26-45)43-37-19-11-10-18-36(37)39(46)33-14-8-7-9-15-33/h7-11,13-23,30,38,43H,3-6,12,24-29H2,1-2H3,(H,42,48)/t38-/m0/s1.

What are the key properties of 1-[3-[4-[(2S)-2-(2-benzoylanilino)-3-morpholin-4-yl-3-oxopropyl]phenyl]phenyl]-3-heptyl-1-methylurea?

1-[3-[4-[(2S)-2-(2-benzoylanilino)-3-morpholin-4-yl-3-oxopropyl]phenyl]phenyl]-3-heptyl-1-methylurea has a molecular weight of 660.86 g/mol, XLogP of 7.58, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[(2S)-2-(2-benzoylanilino)-3-morpholin-4-yl-3-oxopropyl]phenyl]phenyl]-3-heptyl-1-methylurea is sourced from PubChem (CID 10462027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).