1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)urea

C22H25Cl2N3O4 — CID 42723877

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)urea
SMILESO=C(Nc1ccc(Cl)cc1Cl)N(CCCN1CCOCC1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H25Cl2N3O4/c23-17-3-4-19(18(24)13-17)25-22(28)27(7-1-6-26-8-10-29-11-9-26)14-16-2-5-20-21(12-16)31-15-30-20/h2-5,12-13H,1,6-11,14-15H2,(H,25,28)
InChIKeyKIKLRZQYGKSMJD-UHFFFAOYSA-N
MW466.37 g/mol
LogP4.48
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)urea

1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)urea (PubChem CID 42723877) has the molecular formula C22H25Cl2N3O4 and a molecular weight of 466.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)urea
PubChem CID42723877
Molecular FormulaC22H25Cl2N3O4
Molecular Weight466.37 g/mol
Exact Mass465.12
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)urea
SMILESO=C(Nc1ccc(Cl)cc1Cl)N(CCCN1CCOCC1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H25Cl2N3O4/c23-17-3-4-19(18(24)13-17)25-22(28)27(7-1-6-26-8-10-29-11-9-26)14-16-2-5-20-21(12-16)31-15-30-20/h2-5,12-13H,1,6-11,14-15H2,(H,25,28)
InChIKeyKIKLRZQYGKSMJD-UHFFFAOYSA-N
XLogP4.48
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea
CID 17344296
3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea
CID 5011395
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea
CID 42723901
N-(1,3-benzodioxol-5-ylmethyl)-N-(3-morpholin-4-ylpropyl)-4-pentylbenzamide
CID 42725267
1-benzyl-3-(4-chlorophenyl)-1-(3-morpholin-4-ylpropyl)urea
CID 3249090
3-(3-chlorophenyl)-1-[(3-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea
CID 4184098
1-[(3-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(4-propan-2-ylphenyl)urea
CID 17042756
3-(2,3-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(3-phenoxyphenyl)methyl]urea
CID 42701220
1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-3-phenylurea
CID 42724352
N-(1,3-benzodioxol-5-ylmethyl)-N-(2-morpholin-4-ylethyl)benzamide
CID 42724305
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 42724357
N-(2,4-dichlorophenyl)-4-(2-morpholin-4-ylethyl)piperazine-1-carboxamide
CID 113105994

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)urea (CID 42723877) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)urea is O=C(Nc1ccc(Cl)cc1Cl)N(CCCN1CCOCC1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)urea?
The InChIKey is KIKLRZQYGKSMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O4/c23-17-3-4-19(18(24)13-17)25-22(28)27(7-1-6-26-8-10-29-11-9-26)14-16-2-5-20-21(12-16)31-15-30-20/h2-5,12-13H,1,6-11,14-15H2,(H,25,28).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)urea has a molecular weight of 466.37 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)urea is sourced from PubChem (CID 42723877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).