1-[(3-bromophenyl)methyl]-3-[4-(diethylamino)phenyl]urea

C18H22BrN3O — CID 108898942

IUPAC1-[(3-bromophenyl)methyl]-3-[4-(diethylamino)phenyl]urea
SMILESCCN(CC)c1ccc(NC(=O)NCc2cccc(Br)c2)cc1
InChIInChI=1S/C18H22BrN3O/c1-3-22(4-2)17-10-8-16(9-11-17)21-18(23)20-13-14-6-5-7-15(19)12-14/h5-12H,3-4,13H2,1-2H3,(H2,20,21,23)
InChIKeyHFGNBAMZIJKAJL-UHFFFAOYSA-N
MW376.30 g/mol
LogP4.62
Rot. Bonds6

About 1-[(3-bromophenyl)methyl]-3-[4-(diethylamino)phenyl]urea

1-[(3-bromophenyl)methyl]-3-[4-(diethylamino)phenyl]urea (PubChem CID 108898942) has the molecular formula C18H22BrN3O and a molecular weight of 376.30 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-[4-(diethylamino)phenyl]urea.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-[4-(diethylamino)phenyl]urea
PubChem CID108898942
Molecular FormulaC18H22BrN3O
Molecular Weight376.30 g/mol
Exact Mass375.09
IUPAC Name1-[(3-bromophenyl)methyl]-3-[4-(diethylamino)phenyl]urea
SMILESCCN(CC)c1ccc(NC(=O)NCc2cccc(Br)c2)cc1
InChIInChI=1S/C18H22BrN3O/c1-3-22(4-2)17-10-8-16(9-11-17)21-18(23)20-13-14-6-5-7-15(19)12-14/h5-12H,3-4,13H2,1-2H3,(H2,20,21,23)
InChIKeyHFGNBAMZIJKAJL-UHFFFAOYSA-N
XLogP4.62
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 54.62
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

N-[4-[(3-bromophenyl)methylcarbamoylamino]phenyl]acetamide
CID 108898790
1-[4-(1-aminoethyl)phenyl]-3-[(3-bromophenyl)methyl]urea
CID 61414360
1-[4-(diethylamino)phenyl]-3-[(4-methylphenyl)methyl]urea
CID 108899132
1-[(3-bromophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 3775180
1-[(3-bromophenyl)methyl]-3-(3-chlorophenyl)urea
CID 60969136
1-[(3-bromophenyl)methyl]-3-(2-ethylphenyl)urea
CID 25236910
N-[(3-bromophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 171778314
3-[(3-bromophenyl)methyl]-1-ethyl-1-methylurea
CID 78917448
1-[4-(diethylamino)phenyl]-3-(3-methylphenyl)urea
CID 71323967
3-[[(4-bromophenyl)carbamoylamino]methyl]benzoic acid
CID 61189827
N-(3-bromophenyl)-4-(diethylamino)benzamide
CID 690499
1-[[3-(aminomethyl)phenyl]methyl]-3-(3-bromophenyl)urea
CID 108870136

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-[4-(diethylamino)phenyl]urea?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-[4-(diethylamino)phenyl]urea (CID 108898942) is 1-[(3-bromophenyl)methyl]-3-[4-(diethylamino)phenyl]urea.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-[4-(diethylamino)phenyl]urea?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-[4-(diethylamino)phenyl]urea is CCN(CC)c1ccc(NC(=O)NCc2cccc(Br)c2)cc1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-[4-(diethylamino)phenyl]urea?
The InChIKey is HFGNBAMZIJKAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O/c1-3-22(4-2)17-10-8-16(9-11-17)21-18(23)20-13-14-6-5-7-15(19)12-14/h5-12H,3-4,13H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-[(3-bromophenyl)methyl]-3-[4-(diethylamino)phenyl]urea?
1-[(3-bromophenyl)methyl]-3-[4-(diethylamino)phenyl]urea has a molecular weight of 376.30 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-[4-(diethylamino)phenyl]urea is sourced from PubChem (CID 108898942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).