1-(4-tert-butylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

C31H34N4O2 — CID 10278331

IUPAC1-(4-tert-butylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
SMILESCC(C)(C)c1ccc(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc1
InChIInChI=1S/C31H34N4O2/c1-31(2,3)23-9-12-24(13-10-23)33-30(36)34-29-15-14-26(27-6-4-5-7-28(27)29)22-8-11-25(32-20-22)21-35-16-18-37-19-17-35/h4-15,20H,16-19,21H2,1-3H3,(H2,33,34,36)
InChIKeyZRJLFXTYVMVNFT-UHFFFAOYSA-N
MW494.64 g/mol
LogP6.68
Rot. Bonds5

About 1-(4-tert-butylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

1-(4-tert-butylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (PubChem CID 10278331) has the molecular formula C31H34N4O2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
PubChem CID10278331
Molecular FormulaC31H34N4O2
Molecular Weight494.64 g/mol
Exact Mass494.27
IUPAC Name1-(4-tert-butylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
SMILESCC(C)(C)c1ccc(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc1
InChIInChI=1S/C31H34N4O2/c1-31(2,3)23-9-12-24(13-10-23)33-30(36)34-29-15-14-26(27-6-4-5-7-28(27)29)22-8-11-25(32-20-22)21-35-16-18-37-19-17-35/h4-15,20H,16-19,21H2,1-3H3,(H2,33,34,36)
InChIKeyZRJLFXTYVMVNFT-UHFFFAOYSA-N
XLogP6.68
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (CID 10278331) is 1-(4-tert-butylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is CC(C)(C)c1ccc(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The InChIKey is ZRJLFXTYVMVNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O2/c1-31(2,3)23-9-12-24(13-10-23)33-30(36)34-29-15-14-26(27-6-4-5-7-28(27)29)22-8-11-25(32-20-22)21-35-16-18-37-19-17-35/h4-15,20H,16-19,21H2,1-3H3,(H2,33,34,36).
What are the key properties of 1-(4-tert-butylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
1-(4-tert-butylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea has a molecular weight of 494.64 g/mol, XLogP of 6.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is sourced from PubChem (CID 10278331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).