1-(5-tert-butyl-2-ethylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

C33H38N4O2 — CID 44591501

IUPAC1-(5-tert-butyl-2-ethylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
SMILESCCc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12
InChIInChI=1S/C33H38N4O2/c1-5-23-10-12-25(33(2,3)4)20-31(23)36-32(38)35-30-15-14-27(28-8-6-7-9-29(28)30)24-11-13-26(34-21-24)22-37-16-18-39-19-17-37/h6-15,20-21H,5,16-19,22H2,1-4H3,(H2,35,36,38)
InChIKeyGZPFNDLQAAFQDH-UHFFFAOYSA-N
MW522.69 g/mol
LogP7.24
Rot. Bonds6

About 1-(5-tert-butyl-2-ethylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

1-(5-tert-butyl-2-ethylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (PubChem CID 44591501) has the molecular formula C33H38N4O2 and a molecular weight of 522.69 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-ethylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-2-ethylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
PubChem CID44591501
Molecular FormulaC33H38N4O2
Molecular Weight522.69 g/mol
Exact Mass522.30
IUPAC Name1-(5-tert-butyl-2-ethylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
SMILESCCc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12
InChIInChI=1S/C33H38N4O2/c1-5-23-10-12-25(33(2,3)4)20-31(23)36-32(38)35-30-15-14-27(28-8-6-7-9-29(28)30)24-11-13-26(34-21-24)22-37-16-18-39-19-17-37/h6-15,20-21H,5,16-19,22H2,1-4H3,(H2,35,36,38)
InChIKeyGZPFNDLQAAFQDH-UHFFFAOYSA-N
XLogP7.24
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-ethylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The IUPAC name of 1-(5-tert-butyl-2-ethylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (CID 44591501) is 1-(5-tert-butyl-2-ethylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.
What is the SMILES notation for 1-(5-tert-butyl-2-ethylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The canonical SMILES for 1-(5-tert-butyl-2-ethylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is CCc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12.
What is the InChIKey of 1-(5-tert-butyl-2-ethylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The InChIKey is GZPFNDLQAAFQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O2/c1-5-23-10-12-25(33(2,3)4)20-31(23)36-32(38)35-30-15-14-27(28-8-6-7-9-29(28)30)24-11-13-26(34-21-24)22-37-16-18-39-19-17-37/h6-15,20-21H,5,16-19,22H2,1-4H3,(H2,35,36,38).
What are the key properties of 1-(5-tert-butyl-2-ethylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
1-(5-tert-butyl-2-ethylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea has a molecular weight of 522.69 g/mol, XLogP of 7.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-ethylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is sourced from PubChem (CID 44591501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).