1,3-diamino-1-(4-bromophenyl)-3-(1-phenylethyl)urea

C15H17BrN4O — CID 146417690

IUPAC1,3-diamino-1-(4-bromophenyl)-3-(1-phenylethyl)urea
SMILESCC(c1ccccc1)N(N)C(=O)N(N)c1ccc(Br)cc1
InChIInChI=1S/C15H17BrN4O/c1-11(12-5-3-2-4-6-12)19(17)15(21)20(18)14-9-7-13(16)8-10-14/h2-11H,17-18H2,1H3
InChIKeyOJUHCEPHBGQHEP-UHFFFAOYSA-N
MW349.23 g/mol
LogP3.19
Rot. Bonds3

About 1,3-diamino-1-(4-bromophenyl)-3-(1-phenylethyl)urea

1,3-diamino-1-(4-bromophenyl)-3-(1-phenylethyl)urea (PubChem CID 146417690) has the molecular formula C15H17BrN4O and a molecular weight of 349.23 g/mol. Its IUPAC name is 1,3-diamino-1-(4-bromophenyl)-3-(1-phenylethyl)urea.

Molecular Properties

Compound Name1,3-diamino-1-(4-bromophenyl)-3-(1-phenylethyl)urea
PubChem CID146417690
Molecular FormulaC15H17BrN4O
Molecular Weight349.23 g/mol
Exact Mass348.06
IUPAC Name1,3-diamino-1-(4-bromophenyl)-3-(1-phenylethyl)urea
SMILESCC(c1ccccc1)N(N)C(=O)N(N)c1ccc(Br)cc1
InChIInChI=1S/C15H17BrN4O/c1-11(12-5-3-2-4-6-12)19(17)15(21)20(18)14-9-7-13(16)8-10-14/h2-11H,17-18H2,1H3
InChIKeyOJUHCEPHBGQHEP-UHFFFAOYSA-N
XLogP3.19
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-N-[(1R)-1-phenylethyl]benzamide
CID 162689999
bromobenzene;2-methylpropanoic acid
CID 161414632
(2S)-2-(N-(4-bromophenyl)anilino)propanoic acid
CID 142700956
1,1-diaminourea;1-phenylethylbenzene
CID 174865335
(E)-2-bromo-3-hydroxy-N-phenylbut-2-enehydrazide
CID 54705555
N-(1-phenylethyl)-1H-pyrrole-2-carbohydrazide
CID 123208224
1,1-bis(4-bromophenyl)urea;hydrochloride
CID 172731667
2-aminopropanoic acid;bromobenzene
CID 174728790
(2-bromo-6-propan-2-ylphenyl)-[(1R)-1-phenylethyl]carbamic acid
CID 122442062
1-N,4-N-bis[(1R)-1-phenylethyl]-1-N,4-N-bis[4-(2-phenylethynyl)phenyl]benzene-1,4-dicarboxamide
CID 101376470
methyl(1-phenylethyl)carbamic acid
CID 67062794
N,N-bis[(1R)-1-phenylethyl]acetamide
CID 10706954

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-(4-bromophenyl)-3-(1-phenylethyl)urea?
The IUPAC name of 1,3-diamino-1-(4-bromophenyl)-3-(1-phenylethyl)urea (CID 146417690) is 1,3-diamino-1-(4-bromophenyl)-3-(1-phenylethyl)urea.
What is the SMILES notation for 1,3-diamino-1-(4-bromophenyl)-3-(1-phenylethyl)urea?
The canonical SMILES for 1,3-diamino-1-(4-bromophenyl)-3-(1-phenylethyl)urea is CC(c1ccccc1)N(N)C(=O)N(N)c1ccc(Br)cc1.
What is the InChIKey of 1,3-diamino-1-(4-bromophenyl)-3-(1-phenylethyl)urea?
The InChIKey is OJUHCEPHBGQHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O/c1-11(12-5-3-2-4-6-12)19(17)15(21)20(18)14-9-7-13(16)8-10-14/h2-11H,17-18H2,1H3.
What are the key properties of 1,3-diamino-1-(4-bromophenyl)-3-(1-phenylethyl)urea?
1,3-diamino-1-(4-bromophenyl)-3-(1-phenylethyl)urea has a molecular weight of 349.23 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-(4-bromophenyl)-3-(1-phenylethyl)urea is sourced from PubChem (CID 146417690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).