1-(2,5-ditert-butylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

C35H42N4O2 — CID 10166152

IUPAC1-(2,5-ditert-butylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)c1
InChIInChI=1S/C35H42N4O2/c1-34(2,3)25-12-15-30(35(4,5)6)32(21-25)38-33(40)37-31-16-14-27(28-9-7-8-10-29(28)31)24-11-13-26(36-22-24)23-39-17-19-41-20-18-39/h7-16,21-22H,17-20,23H2,1-6H3,(H2,37,38,40)
InChIKeyYNCLMYJXNRLKIU-UHFFFAOYSA-N
MW550.75 g/mol
LogP7.97
Rot. Bonds5

About 1-(2,5-ditert-butylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

1-(2,5-ditert-butylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (PubChem CID 10166152) has the molecular formula C35H42N4O2 and a molecular weight of 550.75 g/mol. Its IUPAC name is 1-(2,5-ditert-butylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-(2,5-ditert-butylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
PubChem CID10166152
Molecular FormulaC35H42N4O2
Molecular Weight550.75 g/mol
Exact Mass550.33
IUPAC Name1-(2,5-ditert-butylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)c1
InChIInChI=1S/C35H42N4O2/c1-34(2,3)25-12-15-30(35(4,5)6)32(21-25)38-33(40)37-31-16-14-27(28-9-7-8-10-29(28)31)24-11-13-26(36-22-24)23-39-17-19-41-20-18-39/h7-16,21-22H,17-20,23H2,1-6H3,(H2,37,38,40)
InChIKeyYNCLMYJXNRLKIU-UHFFFAOYSA-N
XLogP7.97
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.75
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-ditert-butylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The IUPAC name of 1-(2,5-ditert-butylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (CID 10166152) is 1-(2,5-ditert-butylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.
What is the SMILES notation for 1-(2,5-ditert-butylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The canonical SMILES for 1-(2,5-ditert-butylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is CC(C)(C)c1ccc(C(C)(C)C)c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)c1.
What is the InChIKey of 1-(2,5-ditert-butylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The InChIKey is YNCLMYJXNRLKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O2/c1-34(2,3)25-12-15-30(35(4,5)6)32(21-25)38-33(40)37-31-16-14-27(28-9-7-8-10-29(28)31)24-11-13-26(36-22-24)23-39-17-19-41-20-18-39/h7-16,21-22H,17-20,23H2,1-6H3,(H2,37,38,40).
What are the key properties of 1-(2,5-ditert-butylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
1-(2,5-ditert-butylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea has a molecular weight of 550.75 g/mol, XLogP of 7.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-ditert-butylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is sourced from PubChem (CID 10166152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).