1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea

C21H24Cl2FN3O2 — CID 55922918

IUPAC1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea
SMILESCC(NC(=O)NCc1cccc(CN2CCOCC2)c1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C21H24Cl2FN3O2/c1-14(17-10-20(24)19(23)11-18(17)22)26-21(28)25-12-15-3-2-4-16(9-15)13-27-5-7-29-8-6-27/h2-4,9-11,14H,5-8,12-13H2,1H3,(H2,25,26,28)
InChIKeyWQPXOTNOZBLQJN-UHFFFAOYSA-N
MW440.35 g/mol
LogP4.53
Rot. Bonds6

About 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea

1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea (PubChem CID 55922918) has the molecular formula C21H24Cl2FN3O2 and a molecular weight of 440.35 g/mol. Its IUPAC name is 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea
PubChem CID55922918
Molecular FormulaC21H24Cl2FN3O2
Molecular Weight440.35 g/mol
Exact Mass439.12
IUPAC Name1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea
SMILESCC(NC(=O)NCc1cccc(CN2CCOCC2)c1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C21H24Cl2FN3O2/c1-14(17-10-20(24)19(23)11-18(17)22)26-21(28)25-12-15-3-2-4-16(9-15)13-27-5-7-29-8-6-27/h2-4,9-11,14H,5-8,12-13H2,1H3,(H2,25,26,28)
InChIKeyWQPXOTNOZBLQJN-UHFFFAOYSA-N
XLogP4.53
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 52504531
1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 52504529
1-[(1R)-1-(2-methylphenyl)ethyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 30311935
1-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 60548774
1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]urea
CID 55456763
2-(2-fluorophenyl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]acetamide
CID 94136673
N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
CID 25439790
3-amino-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 119847390
1-[1-(4-methoxyphenyl)propyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 60548027
1-(2-methylphenyl)-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 87008869
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 95350173
2-methyl-1-(3-methylbutan-2-yl)-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111000377

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea (CID 55922918) is 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea is CC(NC(=O)NCc1cccc(CN2CCOCC2)c1)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea?
The InChIKey is WQPXOTNOZBLQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2FN3O2/c1-14(17-10-20(24)19(23)11-18(17)22)26-21(28)25-12-15-3-2-4-16(9-15)13-27-5-7-29-8-6-27/h2-4,9-11,14H,5-8,12-13H2,1H3,(H2,25,26,28).
What are the key properties of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea?
1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea has a molecular weight of 440.35 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 55922918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).