1-[2-(4-bromophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea

C20H26BrN3O — CID 108902455

IUPAC1-[2-(4-bromophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea
SMILESCCN(CC)c1ccc(NC(=O)NCCc2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C20H26BrN3O/c1-4-24(5-2)18-10-11-19(15(3)14-18)23-20(25)22-13-12-16-6-8-17(21)9-7-16/h6-11,14H,4-5,12-13H2,1-3H3,(H2,22,23,25)
InChIKeyXTHIHAVVCKUHSR-UHFFFAOYSA-N
MW404.35 g/mol
LogP4.97
Rot. Bonds7

About 1-[2-(4-bromophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea

1-[2-(4-bromophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea (PubChem CID 108902455) has the molecular formula C20H26BrN3O and a molecular weight of 404.35 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea
PubChem CID108902455
Molecular FormulaC20H26BrN3O
Molecular Weight404.35 g/mol
Exact Mass403.13
IUPAC Name1-[2-(4-bromophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea
SMILESCCN(CC)c1ccc(NC(=O)NCCc2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C20H26BrN3O/c1-4-24(5-2)18-10-11-19(15(3)14-18)23-20(25)22-13-12-16-6-8-17(21)9-7-16/h6-11,14H,4-5,12-13H2,1-3H3,(H2,22,23,25)
InChIKeyXTHIHAVVCKUHSR-UHFFFAOYSA-N
XLogP4.97
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-bromophenyl)ethyl]-3-(4-hydroxy-2-methylphenyl)urea
CID 108902269
1-(4-bromo-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]urea
CID 52565167
N'-[4-(diethylamino)-2-methylphenyl]-N-[2-(4-hydroxyphenyl)ethyl]oxamide
CID 108503202
1-[4-(diethylamino)-2-methylphenyl]-3-dodecylurea
CID 20826590
1-[2-(2-chlorophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea chloride
CID 108900384
1-[(2-bromophenyl)methyl]-3-[4-(diethylamino)-2-methylphenyl]urea
CID 108898002
1-benzyl-3-[4-(diethylamino)-2-methylphenyl]urea chloride
CID 108871335
1-[4-(diethylamino)-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 108868243
2-[4-(diethylamino)-2-methylanilino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 109000586
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-bromophenyl)ethyl]-3-(3,4-dimethylphenyl)urea
CID 108894116

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea?
The IUPAC name of 1-[2-(4-bromophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea (CID 108902455) is 1-[2-(4-bromophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea.
What is the SMILES notation for 1-[2-(4-bromophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea?
The canonical SMILES for 1-[2-(4-bromophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea is CCN(CC)c1ccc(NC(=O)NCCc2ccc(Br)cc2)c(C)c1.
What is the InChIKey of 1-[2-(4-bromophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea?
The InChIKey is XTHIHAVVCKUHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN3O/c1-4-24(5-2)18-10-11-19(15(3)14-18)23-20(25)22-13-12-16-6-8-17(21)9-7-16/h6-11,14H,4-5,12-13H2,1-3H3,(H2,22,23,25).
What are the key properties of 1-[2-(4-bromophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea?
1-[2-(4-bromophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea has a molecular weight of 404.35 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea is sourced from PubChem (CID 108902455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).