1-[1-[3-(aminomethyl)phenyl]-3-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea

C31H38N6O3 — CID 145201927

About 1-[1-[3-(aminomethyl)phenyl]-3-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea

1-[1-[3-(aminomethyl)phenyl]-3-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea (PubChem CID 145201927) has the molecular formula C31H38N6O3 and a molecular weight of 542.68 g/mol. Its IUPAC name is 1-[1-[3-(aminomethyl)phenyl]-3-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[1-[3-(aminomethyl)phenyl]-3-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
• PubChem CID: 145201927
• Molecular Formula: C31H38N6O3
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.30
• IUPAC Name: 1-[1-[3-(aminomethyl)phenyl]-3-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
• SMILES: CCCCc1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2cccc(CN)c2)n1
• InChI: InChI=1S/C31H38N6O3/c1-2-3-8-24-21-30(37(35-24)25-9-6-7-23(20-25)22-32)34-31(38)33-28-12-13-29(27-11-5-4-10-26(27)28)40-19-16-36-14-17-39-18-15-36/h4-7,9-13,20-21H,2-3,8,14-19,22,32H2,1H3,(H2,33,34,38)
• InChIKey: NAQGACMNDOSWDP-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 106.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(aminomethyl)phenyl]-3-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?

The IUPAC name of 1-[1-[3-(aminomethyl)phenyl]-3-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea (CID 145201927) is 1-[1-[3-(aminomethyl)phenyl]-3-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea.

What is the SMILES notation for 1-[1-[3-(aminomethyl)phenyl]-3-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?

The canonical SMILES for 1-[1-[3-(aminomethyl)phenyl]-3-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea is CCCCc1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2cccc(CN)c2)n1.

What is the InChIKey of 1-[1-[3-(aminomethyl)phenyl]-3-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?

The InChIKey is NAQGACMNDOSWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O3/c1-2-3-8-24-21-30(37(35-24)25-9-6-7-23(20-25)22-32)34-31(38)33-28-12-13-29(27-11-5-4-10-26(27)28)40-19-16-36-14-17-39-18-15-36/h4-7,9-13,20-21H,2-3,8,14-19,22,32H2,1H3,(H2,33,34,38).

What are the key properties of 1-[1-[3-(aminomethyl)phenyl]-3-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?

1-[1-[3-(aminomethyl)phenyl]-3-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea has a molecular weight of 542.68 g/mol, XLogP of 5.18, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-(aminomethyl)phenyl]-3-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea is sourced from PubChem (CID 145201927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).