1-[4-[[(3R)-4-benzylmorpholin-3-yl]methoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-chlorophenyl)urea

C29H30ClN5O3 — CID 66928507

About 1-[4-[[(3R)-4-benzylmorpholin-3-yl]methoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-chlorophenyl)urea

1-[4-[[(3R)-4-benzylmorpholin-3-yl]methoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-chlorophenyl)urea (PubChem CID 66928507) has the molecular formula C29H30ClN5O3 and a molecular weight of 532.04 g/mol. Its IUPAC name is 1-[4-[[(3R)-4-benzylmorpholin-3-yl]methoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-chlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[[(3R)-4-benzylmorpholin-3-yl]methoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-chlorophenyl)urea
• PubChem CID: 66928507
• Molecular Formula: C29H30ClN5O3
• Molecular Weight: 532.04 g/mol
• Exact Mass: 531.20
• IUPAC Name: 1-[4-[[(3R)-4-benzylmorpholin-3-yl]methoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-chlorophenyl)urea
• SMILES: Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OC[C@H]1COCCN1Cc1ccccc1
• InChI: InChI=1S/C29H30ClN5O3/c1-34-27(13-14-31-34)26-17-24(33-29(36)32-23-9-7-22(30)8-10-23)11-12-28(26)38-20-25-19-37-16-15-35(25)18-21-5-3-2-4-6-21/h2-14,17,25H,15-16,18-20H2,1H3,(H2,32,33,36)/t25-/m1/s1
• InChIKey: JLMIAOBGLREFPI-RUZDIDTESA-N
• XLogP: 5.66
• TPSA: 80.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.04
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3R)-4-benzylmorpholin-3-yl]methoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-chlorophenyl)urea?

The IUPAC name of 1-[4-[[(3R)-4-benzylmorpholin-3-yl]methoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-chlorophenyl)urea (CID 66928507) is 1-[4-[[(3R)-4-benzylmorpholin-3-yl]methoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-chlorophenyl)urea.

What is the SMILES notation for 1-[4-[[(3R)-4-benzylmorpholin-3-yl]methoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-chlorophenyl)urea?

The canonical SMILES for 1-[4-[[(3R)-4-benzylmorpholin-3-yl]methoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-chlorophenyl)urea is Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OC[C@H]1COCCN1Cc1ccccc1.

What is the InChIKey of 1-[4-[[(3R)-4-benzylmorpholin-3-yl]methoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-chlorophenyl)urea?

The InChIKey is JLMIAOBGLREFPI-RUZDIDTESA-N. The full InChI is InChI=1S/C29H30ClN5O3/c1-34-27(13-14-31-34)26-17-24(33-29(36)32-23-9-7-22(30)8-10-23)11-12-28(26)38-20-25-19-37-16-15-35(25)18-21-5-3-2-4-6-21/h2-14,17,25H,15-16,18-20H2,1H3,(H2,32,33,36)/t25-/m1/s1.

What are the key properties of 1-[4-[[(3R)-4-benzylmorpholin-3-yl]methoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-chlorophenyl)urea?

1-[4-[[(3R)-4-benzylmorpholin-3-yl]methoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-chlorophenyl)urea has a molecular weight of 532.04 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(3R)-4-benzylmorpholin-3-yl]methoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 66928507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).