1,3-bis[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]urea

C21H26Cl2N2O5 — CID 166185875

IUPAC1,3-bis[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]urea
SMILESCCOc1c(Cl)cc(CNC(=O)NCc2cc(Cl)c(OCC)c(OC)c2)cc1OC
InChIInChI=1S/C21H26Cl2N2O5/c1-5-29-19-15(22)7-13(9-17(19)27-3)11-24-21(26)25-12-14-8-16(23)20(30-6-2)18(10-14)28-4/h7-10H,5-6,11-12H2,1-4H3,(H2,24,25,26)
InChIKeyMWWISBJECLZNEA-UHFFFAOYSA-N
MW457.35 g/mol
LogP4.81
Rot. Bonds10

About 1,3-bis[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]urea

1,3-bis[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]urea (PubChem CID 166185875) has the molecular formula C21H26Cl2N2O5 and a molecular weight of 457.35 g/mol. Its IUPAC name is 1,3-bis[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1,3-bis[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]urea
PubChem CID166185875
Molecular FormulaC21H26Cl2N2O5
Molecular Weight457.35 g/mol
Exact Mass456.12
IUPAC Name1,3-bis[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]urea
SMILESCCOc1c(Cl)cc(CNC(=O)NCc2cc(Cl)c(OCC)c(OC)c2)cc1OC
InChIInChI=1S/C21H26Cl2N2O5/c1-5-29-19-15(22)7-13(9-17(19)27-3)11-24-21(26)25-12-14-8-16(23)20(30-6-2)18(10-14)28-4/h7-10H,5-6,11-12H2,1-4H3,(H2,24,25,26)
InChIKeyMWWISBJECLZNEA-UHFFFAOYSA-N
XLogP4.81
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.35
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide
CID 119293697
3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide;hydrochloride
CID 119293696
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(methylamino)butanamide;hydrochloride
CID 119731406
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 60533347
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2,5-dimethoxybenzamide
CID 55892382
cis-(1S,2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131649
2-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylpentanamide;hydrochloride
CID 119731450
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(phenylcarbamoylamino)benzamide
CID 55949411
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4717186
5-chloro-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-iodobenzamide
CID 55892518
3-chloro-N-[(3,5-difluorophenyl)methyl]-4-ethoxy-5-methoxybenzamide
CID 37392157
2-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-(4-methylphenyl)acetamide
CID 120667495

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]urea?
The IUPAC name of 1,3-bis[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]urea (CID 166185875) is 1,3-bis[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1,3-bis[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]urea?
The canonical SMILES for 1,3-bis[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]urea is CCOc1c(Cl)cc(CNC(=O)NCc2cc(Cl)c(OCC)c(OC)c2)cc1OC.
What is the InChIKey of 1,3-bis[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]urea?
The InChIKey is MWWISBJECLZNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N2O5/c1-5-29-19-15(22)7-13(9-17(19)27-3)11-24-21(26)25-12-14-8-16(23)20(30-6-2)18(10-14)28-4/h7-10H,5-6,11-12H2,1-4H3,(H2,24,25,26).
What are the key properties of 1,3-bis[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]urea?
1,3-bis[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]urea has a molecular weight of 457.35 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]urea is sourced from PubChem (CID 166185875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).