1-(5-chloro-2-methoxyphenyl)-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea

C20H25ClFN3O2 — CID 57398008

IUPAC1-(5-chloro-2-methoxyphenyl)-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea
SMILESCOc1ccc(Cl)cc1NC(=O)NCCCCN(C)Cc1ccc(F)cc1
InChIInChI=1S/C20H25ClFN3O2/c1-25(14-15-5-8-17(22)9-6-15)12-4-3-11-23-20(26)24-18-13-16(21)7-10-19(18)27-2/h5-10,13H,3-4,11-12,14H2,1-2H3,(H2,23,24,26)
InChIKeyCANCPAWZPRNGTH-UHFFFAOYSA-N
MW393.89 g/mol
LogP4.52
Rot. Bonds9

About 1-(5-chloro-2-methoxyphenyl)-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea

1-(5-chloro-2-methoxyphenyl)-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea (PubChem CID 57398008) has the molecular formula C20H25ClFN3O2 and a molecular weight of 393.89 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea
PubChem CID57398008
Molecular FormulaC20H25ClFN3O2
Molecular Weight393.89 g/mol
Exact Mass393.16
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea
SMILESCOc1ccc(Cl)cc1NC(=O)NCCCCN(C)Cc1ccc(F)cc1
InChIInChI=1S/C20H25ClFN3O2/c1-25(14-15-5-8-17(22)9-6-15)12-4-3-11-23-20(26)24-18-13-16(21)7-10-19(18)27-2/h5-10,13H,3-4,11-12,14H2,1-2H3,(H2,23,24,26)
InChIKeyCANCPAWZPRNGTH-UHFFFAOYSA-N
XLogP4.52
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(5-chloro-2-methoxyphenyl)-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea with MolForge

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Related Compounds

BX-471 free base
CID 512282
Bx 471
CID 5311124
AG-26
CID 727787
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CID 12112109
N-(2-methoxyphenyl)-N'-(2-phenylethyl)urea
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3-(5-Chloro-2-methoxyanilino)-1-(4-fluorophenyl)-1-propanol
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1,1-Dibenzyl-3-(2-methoxyphenyl)urea
CID 3595656
1,1-Dibenzyl-3-(2-methoxy-5-methylphenyl)urea
CID 4167053
1-{3-[(3-Chloro-5-Methoxybenzyl)amino]propyl}-3-Phenylurea
CID 60195001
3-(4-Chloro-phenyl)-N-{4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butyl}-acrylamide; oxalic acid
CID 11102013
1-(4-Chlorobenzyl)-3-(2-methoxyphenyl)thiourea
CID 797087
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CID 971380

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea (CID 57398008) is 1-(5-chloro-2-methoxyphenyl)-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea is COc1ccc(Cl)cc1NC(=O)NCCCCN(C)Cc1ccc(F)cc1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea?
The InChIKey is CANCPAWZPRNGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN3O2/c1-25(14-15-5-8-17(22)9-6-15)12-4-3-11-23-20(26)24-18-13-16(21)7-10-19(18)27-2/h5-10,13H,3-4,11-12,14H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea?
1-(5-chloro-2-methoxyphenyl)-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea has a molecular weight of 393.89 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea is sourced from PubChem (CID 57398008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).