3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-3-ylmethyl)urea

C22H30N4O3 — CID 6624417

IUPAC3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-3-ylmethyl)urea
SMILESCCOc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2cccnc2)cc1
InChIInChI=1S/C22H30N4O3/c1-2-29-21-8-6-20(7-9-21)24-22(27)26(18-19-5-3-10-23-17-19)12-4-11-25-13-15-28-16-14-25/h3,5-10,17H,2,4,11-16,18H2,1H3,(H,24,27)
InChIKeyWLMNCKHIAOUWMJ-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.24
Rot. Bonds9

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

3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-3-ylmethyl)urea (PubChem CID 6624417) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-3-ylmethyl)urea
PubChem CID6624417
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-3-ylmethyl)urea
SMILESCCOc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2cccnc2)cc1
InChIInChI=1S/C22H30N4O3/c1-2-29-21-8-6-20(7-9-21)24-22(27)26(18-19-5-3-10-23-17-19)12-4-11-25-13-15-28-16-14-25/h3,5-10,17H,2,4,11-16,18H2,1H3,(H,24,27)
InChIKeyWLMNCKHIAOUWMJ-UHFFFAOYSA-N
XLogP3.24
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 58
CID 5330244
1-(4-(Pyridin-4-yloxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 15942672
1-(3-Benzyloxy-2-pyridyl)-3-phenyl-urea
CID 3663276
C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 30
CID 5330216
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 57
CID 5330243
Rho-Kinase-IN-2
CID 155749520
4-(3-fluoranylpyridin-4-yl)-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 155749636
nicotinaldehyde O-4-(decyloxy)phenylcarbamoyl oxime
CID 20872720
nicotinaldehyde O-4-(dodecyloxy)phenylcarbamoyl oxime
CID 20872721
nicotinaldehyde O-4-(nonyloxy)phenylcarbamoyl oxime
CID 20872725
nicotinaldehyde O-4-(octyloxy)phenylcarbamoyl oxime
CID 20872726
nicotinaldehyde O-4-(undecyloxy)phenylcarbamoyl oxime
CID 20872732

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-3-ylmethyl)urea?
The IUPAC name of 3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-3-ylmethyl)urea (CID 6624417) is 3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-3-ylmethyl)urea is CCOc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2cccnc2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-3-ylmethyl)urea?
The InChIKey is WLMNCKHIAOUWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-2-29-21-8-6-20(7-9-21)24-22(27)26(18-19-5-3-10-23-17-19)12-4-11-25-13-15-28-16-14-25/h3,5-10,17H,2,4,11-16,18H2,1H3,(H,24,27).
What are the key properties of 3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-3-ylmethyl)urea?
3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-3-ylmethyl)urea has a molecular weight of 398.51 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 6624417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).