3-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea

C23H30ClN3O4 — CID 664234

IUPAC3-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea
SMILESCOc1ccc(CN(CCCN2CCOCC2)C(=O)Nc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C23H30ClN3O4/c1-29-21-8-7-18(15-22(21)30-2)17-27(10-4-9-26-11-13-31-14-12-26)23(28)25-20-6-3-5-19(24)16-20/h3,5-8,15-16H,4,9-14,17H2,1-2H3,(H,25,28)
InChIKeyIXVFBDGOVBONJZ-UHFFFAOYSA-N
MW447.96 g/mol
LogP4.11
Rot. Bonds9

About 3-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea

3-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea (PubChem CID 664234) has the molecular formula C23H30ClN3O4 and a molecular weight of 447.96 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea
PubChem CID664234
Molecular FormulaC23H30ClN3O4
Molecular Weight447.96 g/mol
Exact Mass447.19
IUPAC Name3-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea
SMILESCOc1ccc(CN(CCCN2CCOCC2)C(=O)Nc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C23H30ClN3O4/c1-29-21-8-7-18(15-22(21)30-2)17-27(10-4-9-26-11-13-31-14-12-26)23(28)25-20-6-3-5-19(24)16-20/h3,5-8,15-16H,4,9-14,17H2,1-2H3,(H,25,28)
InChIKeyIXVFBDGOVBONJZ-UHFFFAOYSA-N
XLogP4.11
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.96
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea?
The IUPAC name of 3-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea (CID 664234) is 3-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea.
What is the SMILES notation for 3-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea?
The canonical SMILES for 3-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea is COc1ccc(CN(CCCN2CCOCC2)C(=O)Nc2cccc(Cl)c2)cc1OC.
What is the InChIKey of 3-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea?
The InChIKey is IXVFBDGOVBONJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O4/c1-29-21-8-7-18(15-22(21)30-2)17-27(10-4-9-26-11-13-31-14-12-26)23(28)25-20-6-3-5-19(24)16-20/h3,5-8,15-16H,4,9-14,17H2,1-2H3,(H,25,28).
What are the key properties of 3-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea?
3-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea has a molecular weight of 447.96 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea is sourced from PubChem (CID 664234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).