1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea

C32H42N4O3 — CID 22218045

About 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea

1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea (PubChem CID 22218045) has the molecular formula C32H42N4O3 and a molecular weight of 530.71 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea
• PubChem CID: 22218045
• Molecular Formula: C32H42N4O3
• Molecular Weight: 530.71 g/mol
• Exact Mass: 530.33
• IUPAC Name: 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea
• SMILES: COc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(N2CCC(CN3CCOCC3)CC2)c2ccccc12
• InChI: InChI=1S/C32H42N4O3/c1-32(2,3)24-9-12-30(38-4)28(21-24)34-31(37)33-27-10-11-29(26-8-6-5-7-25(26)27)36-15-13-23(14-16-36)22-35-17-19-39-20-18-35/h5-12,21,23H,13-20,22H2,1-4H3,(H2,33,34,37)
• InChIKey: QNLNFLUVBSWVIG-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 66.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.71
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea?

The IUPAC name of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea (CID 22218045) is 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea.

What is the SMILES notation for 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea?

The canonical SMILES for 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea is COc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(N2CCC(CN3CCOCC3)CC2)c2ccccc12.

What is the InChIKey of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea?

The InChIKey is QNLNFLUVBSWVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O3/c1-32(2,3)24-9-12-30(38-4)28(21-24)34-31(37)33-27-10-11-29(26-8-6-5-7-25(26)27)36-15-13-23(14-16-36)22-35-17-19-39-20-18-35/h5-12,21,23H,13-20,22H2,1-4H3,(H2,33,34,37).

What are the key properties of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea?

1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea has a molecular weight of 530.71 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea is sourced from PubChem (CID 22218045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).