1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]urea

C20H24Cl2FN3O3 — CID 55456763

IUPAC1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]urea
SMILESCc1ccc(C(CNC(=O)NC(C)c2cc(F)c(Cl)cc2Cl)N2CCOCC2)o1
InChIInChI=1S/C20H24Cl2FN3O3/c1-12-3-4-19(29-12)18(26-5-7-28-8-6-26)11-24-20(27)25-13(2)14-9-17(23)16(22)10-15(14)21/h3-4,9-10,13,18H,5-8,11H2,1-2H3,(H2,24,25,27)
InChIKeyRBBGBKLAESUGNY-UHFFFAOYSA-N
MW444.33 g/mol
LogP4.47
Rot. Bonds6

About 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]urea

1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]urea (PubChem CID 55456763) has the molecular formula C20H24Cl2FN3O3 and a molecular weight of 444.33 g/mol. Its IUPAC name is 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]urea.

Molecular Properties

Compound Name1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]urea
PubChem CID55456763
Molecular FormulaC20H24Cl2FN3O3
Molecular Weight444.33 g/mol
Exact Mass443.12
IUPAC Name1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]urea
SMILESCc1ccc(C(CNC(=O)NC(C)c2cc(F)c(Cl)cc2Cl)N2CCOCC2)o1
InChIInChI=1S/C20H24Cl2FN3O3/c1-12-3-4-19(29-12)18(26-5-7-28-8-6-26)11-24-20(27)25-13(2)14-9-17(23)16(22)10-15(14)21/h3-4,9-10,13,18H,5-8,11H2,1-2H3,(H2,24,25,27)
InChIKeyRBBGBKLAESUGNY-UHFFFAOYSA-N
XLogP4.47
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[1-(5-methylfuran-2-yl)ethyl]urea
CID 86993305
2,5-dichloro-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]benzamide
CID 18168876
1-(2-fluoro-4-methylphenyl)-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]urea
CID 86987160
1-(4-fluorophenyl)-3-[(2S)-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]urea
CID 30037330
1-(5-fluoro-2-methylphenyl)-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]urea
CID 86986971
1-(3-chlorophenyl)-3-[(2R)-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]urea
CID 30089001
3-methyl-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]butanamide
CID 51283060
1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 55922918
2,4-dichloro-N-[3-methyl-1-[[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]amino]-1-oxobutan-2-yl]benzamide
CID 24619933
4-chloro-1-methyl-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]pyrazole-3-carboxamide
CID 74232564
1-[(2R)-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-phenylurea
CID 30089006
3-(3-chloro-4-methylphenyl)-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]propanamide
CID 24643835

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]urea?
The IUPAC name of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]urea (CID 55456763) is 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]urea.
What is the SMILES notation for 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]urea?
The canonical SMILES for 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]urea is Cc1ccc(C(CNC(=O)NC(C)c2cc(F)c(Cl)cc2Cl)N2CCOCC2)o1.
What is the InChIKey of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]urea?
The InChIKey is RBBGBKLAESUGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2FN3O3/c1-12-3-4-19(29-12)18(26-5-7-28-8-6-26)11-24-20(27)25-13(2)14-9-17(23)16(22)10-15(14)21/h3-4,9-10,13,18H,5-8,11H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]urea?
1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]urea has a molecular weight of 444.33 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]urea is sourced from PubChem (CID 55456763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).