1-[4-(diethylamino)-2-methylphenyl]-3-[3-(4-methylphenoxy)propyl]urea chloride

C22H31ClN3O2- — CID 108881458

IUPAC1-[4-(diethylamino)-2-methylphenyl]-3-[3-(4-methylphenoxy)propyl]urea chloride
SMILESCCN(CC)c1ccc(NC(=O)NCCCOc2ccc(C)cc2)c(C)c1.[Cl-]
InChIInChI=1S/C22H31N3O2.ClH/c1-5-25(6-2)19-10-13-21(18(4)16-19)24-22(26)23-14-7-15-27-20-11-8-17(3)9-12-20;/h8-13,16H,5-7,14-15H2,1-4H3,(H2,23,24,26);1H/p-1
InChIKeyBGSIZTAJBZWLIR-UHFFFAOYSA-M
MW404.96 g/mol
LogP1.74
Rot. Bonds9

About 1-[4-(diethylamino)-2-methylphenyl]-3-[3-(4-methylphenoxy)propyl]urea chloride

1-[4-(diethylamino)-2-methylphenyl]-3-[3-(4-methylphenoxy)propyl]urea chloride (PubChem CID 108881458) has the molecular formula C22H31ClN3O2- and a molecular weight of 404.96 g/mol. Its IUPAC name is 1-[4-(diethylamino)-2-methylphenyl]-3-[3-(4-methylphenoxy)propyl]urea chloride.

Molecular Properties

Compound Name1-[4-(diethylamino)-2-methylphenyl]-3-[3-(4-methylphenoxy)propyl]urea chloride
PubChem CID108881458
Molecular FormulaC22H31ClN3O2-
Molecular Weight404.96 g/mol
Exact Mass404.21
IUPAC Name1-[4-(diethylamino)-2-methylphenyl]-3-[3-(4-methylphenoxy)propyl]urea chloride
SMILESCCN(CC)c1ccc(NC(=O)NCCCOc2ccc(C)cc2)c(C)c1.[Cl-]
InChIInChI=1S/C22H31N3O2.ClH/c1-5-25(6-2)19-10-13-21(18(4)16-19)24-22(26)23-14-7-15-27-20-11-8-17(3)9-12-20;/h8-13,16H,5-7,14-15H2,1-4H3,(H2,23,24,26);1H/p-1
InChIKeyBGSIZTAJBZWLIR-UHFFFAOYSA-M
XLogP1.74
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.96
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(diethylamino)-2-methylphenyl]-3-[2-(4-fluorophenoxy)ethyl]urea
CID 112970527
1-[4-(diethylamino)-2-methylphenyl]-3-(2-phenoxyethyl)urea chloride
CID 108887125
1-(2,4-dimethylphenyl)-3-[2-(4-methylphenoxy)ethyl]urea
CID 112970080
1-[4-(diethylamino)-2-methylphenyl]-3-dodecylurea
CID 20826590
1-(2,4-dimethylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea
CID 112972093
(2R)-N-[4-(diethylamino)-2-methylphenyl]-2-(4-methylphenoxy)propanamide
CID 837387
1-[2-(4-chlorophenoxy)ethyl]-3-(2,4-dimethylphenyl)urea
CID 52590780
1-[4-(diethylamino)-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 108868243
1-[4-(diethylamino)-2-methylphenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880371
1-(2,3-dimethylphenyl)-3-[3-(4-methylphenoxy)propyl]urea
CID 108881295
1-[2-(2-chlorophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea chloride
CID 108900384
1-benzyl-3-[4-(diethylamino)-2-methylphenyl]urea chloride
CID 108871335

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)-2-methylphenyl]-3-[3-(4-methylphenoxy)propyl]urea chloride?
The IUPAC name of 1-[4-(diethylamino)-2-methylphenyl]-3-[3-(4-methylphenoxy)propyl]urea chloride (CID 108881458) is 1-[4-(diethylamino)-2-methylphenyl]-3-[3-(4-methylphenoxy)propyl]urea chloride.
What is the SMILES notation for 1-[4-(diethylamino)-2-methylphenyl]-3-[3-(4-methylphenoxy)propyl]urea chloride?
The canonical SMILES for 1-[4-(diethylamino)-2-methylphenyl]-3-[3-(4-methylphenoxy)propyl]urea chloride is CCN(CC)c1ccc(NC(=O)NCCCOc2ccc(C)cc2)c(C)c1.[Cl-].
What is the InChIKey of 1-[4-(diethylamino)-2-methylphenyl]-3-[3-(4-methylphenoxy)propyl]urea chloride?
The InChIKey is BGSIZTAJBZWLIR-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H31N3O2.ClH/c1-5-25(6-2)19-10-13-21(18(4)16-19)24-22(26)23-14-7-15-27-20-11-8-17(3)9-12-20;/h8-13,16H,5-7,14-15H2,1-4H3,(H2,23,24,26);1H/p-1.
What are the key properties of 1-[4-(diethylamino)-2-methylphenyl]-3-[3-(4-methylphenoxy)propyl]urea chloride?
1-[4-(diethylamino)-2-methylphenyl]-3-[3-(4-methylphenoxy)propyl]urea chloride has a molecular weight of 404.96 g/mol, XLogP of 1.74, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)-2-methylphenyl]-3-[3-(4-methylphenoxy)propyl]urea chloride is sourced from PubChem (CID 108881458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).