3-(4-ethoxy-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea

C23H32N4O3 — CID 86974616

IUPAC3-(4-ethoxy-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea
SMILESCCOc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2ccncc2)cc1C
InChIInChI=1S/C23H32N4O3/c1-3-30-22-6-5-21(17-19(22)2)25-23(28)27(18-20-7-9-24-10-8-20)12-4-11-26-13-15-29-16-14-26/h5-10,17H,3-4,11-16,18H2,1-2H3,(H,25,28)
InChIKeyQNBJHEJLBDOFTI-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.55
Rot. Bonds9

About 3-(4-ethoxy-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea

3-(4-ethoxy-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea (PubChem CID 86974616) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 3-(4-ethoxy-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name3-(4-ethoxy-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea
PubChem CID86974616
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name3-(4-ethoxy-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea
SMILESCCOc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2ccncc2)cc1C
InChIInChI=1S/C23H32N4O3/c1-3-30-22-6-5-21(17-19(22)2)25-23(28)27(18-20-7-9-24-10-8-20)12-4-11-26-13-15-29-16-14-26/h5-10,17H,3-4,11-16,18H2,1-2H3,(H,25,28)
InChIKeyQNBJHEJLBDOFTI-UHFFFAOYSA-N
XLogP3.55
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea?
The IUPAC name of 3-(4-ethoxy-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea (CID 86974616) is 3-(4-ethoxy-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 3-(4-ethoxy-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 3-(4-ethoxy-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea is CCOc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2ccncc2)cc1C.
What is the InChIKey of 3-(4-ethoxy-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea?
The InChIKey is QNBJHEJLBDOFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-3-30-22-6-5-21(17-19(22)2)25-23(28)27(18-20-7-9-24-10-8-20)12-4-11-26-13-15-29-16-14-26/h5-10,17H,3-4,11-16,18H2,1-2H3,(H,25,28).
What are the key properties of 3-(4-ethoxy-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea?
3-(4-ethoxy-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea has a molecular weight of 412.53 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 86974616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).