1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea

C26H33N5O4 — CID 68565165

IUPAC1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCCN(Cc1cccc(OC)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1OCCN1CCOCC1
InChIInChI=1S/C26H33N5O4/c1-3-31(19-20-5-4-6-23(15-20)33-2)26(32)29-24-8-7-21(22-17-27-28-18-22)16-25(24)35-14-11-30-9-12-34-13-10-30/h4-8,15-18H,3,9-14,19H2,1-2H3,(H,27,28)(H,29,32)
InChIKeyPMWYKXCEOBNILU-UHFFFAOYSA-N
MW479.58 g/mol
LogP3.85
Rot. Bonds10

About 1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea

1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea (PubChem CID 68565165) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is 1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea
PubChem CID68565165
Molecular FormulaC26H33N5O4
Molecular Weight479.58 g/mol
Exact Mass479.25
IUPAC Name1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCCN(Cc1cccc(OC)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1OCCN1CCOCC1
InChIInChI=1S/C26H33N5O4/c1-3-31(19-20-5-4-6-23(15-20)33-2)26(32)29-24-8-7-21(22-17-27-28-18-22)16-25(24)35-14-11-30-9-12-34-13-10-30/h4-8,15-18H,3,9-14,19H2,1-2H3,(H,27,28)(H,29,32)
InChIKeyPMWYKXCEOBNILU-UHFFFAOYSA-N
XLogP3.85
TPSA91.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea?
The IUPAC name of 1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea (CID 68565165) is 1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea?
The canonical SMILES for 1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea is CCN(Cc1cccc(OC)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1OCCN1CCOCC1.
What is the InChIKey of 1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea?
The InChIKey is PMWYKXCEOBNILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4/c1-3-31(19-20-5-4-6-23(15-20)33-2)26(32)29-24-8-7-21(22-17-27-28-18-22)16-25(24)35-14-11-30-9-12-34-13-10-30/h4-8,15-18H,3,9-14,19H2,1-2H3,(H,27,28)(H,29,32).
What are the key properties of 1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea?
1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea has a molecular weight of 479.58 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea is sourced from PubChem (CID 68565165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).