1-(5-bromofuran-2-yl)-3-[4-(diethylamino)-2-methylphenyl]urea chloride

C16H20BrClN3O2- — CID 108873063

IUPAC1-(5-bromofuran-2-yl)-3-[4-(diethylamino)-2-methylphenyl]urea chloride
SMILESCCN(CC)c1ccc(NC(=O)Nc2ccc(Br)o2)c(C)c1.[Cl-]
InChIInChI=1S/C16H20BrN3O2.ClH/c1-4-20(5-2)12-6-7-13(11(3)10-12)18-16(21)19-15-9-8-14(17)22-15;/h6-10H,4-5H2,1-3H3,(H2,18,19,21);1H/p-1
InChIKeyWBCVHRIMANTOLW-UHFFFAOYSA-M
MW401.71 g/mol
LogP1.84
Rot. Bonds5

About 1-(5-bromofuran-2-yl)-3-[4-(diethylamino)-2-methylphenyl]urea chloride

1-(5-bromofuran-2-yl)-3-[4-(diethylamino)-2-methylphenyl]urea chloride (PubChem CID 108873063) has the molecular formula C16H20BrClN3O2- and a molecular weight of 401.71 g/mol. Its IUPAC name is 1-(5-bromofuran-2-yl)-3-[4-(diethylamino)-2-methylphenyl]urea chloride.

Molecular Properties

Compound Name1-(5-bromofuran-2-yl)-3-[4-(diethylamino)-2-methylphenyl]urea chloride
PubChem CID108873063
Molecular FormulaC16H20BrClN3O2-
Molecular Weight401.71 g/mol
Exact Mass400.04
IUPAC Name1-(5-bromofuran-2-yl)-3-[4-(diethylamino)-2-methylphenyl]urea chloride
SMILESCCN(CC)c1ccc(NC(=O)Nc2ccc(Br)o2)c(C)c1.[Cl-]
InChIInChI=1S/C16H20BrN3O2.ClH/c1-4-20(5-2)12-6-7-13(11(3)10-12)18-16(21)19-15-9-8-14(17)22-15;/h6-10H,4-5H2,1-3H3,(H2,18,19,21);1H/p-1
InChIKeyWBCVHRIMANTOLW-UHFFFAOYSA-M
XLogP1.84
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.71
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromofuran-2-yl)-3-(2,4-dimethylphenyl)urea
CID 108872887
1-[4-(diethylamino)-2-methylphenyl]-3-phenylurea
CID 46859691
1-(4-chlorophenyl)-3-[4-(diethylamino)-2-methylphenyl]urea chloride
CID 108868696
N-[3-[[4-(diethylamino)-2-methylphenyl]carbamoylamino]phenyl]acetamide chloride
CID 108884217
1-[4-(diethylamino)-2-methylphenyl]-3-(2-iodophenyl)urea
CID 108869059
N-[3-[[4-(diethylamino)-2-methylphenyl]carbamoylamino]phenyl]acetamide
CID 108884218
1-[(2-bromophenyl)methyl]-3-[4-(diethylamino)-2-methylphenyl]urea
CID 108898002
(2S)-2-amino-N-[4-(diethylamino)-2-methylphenyl]-3-methylbutanamide
CID 22690785
methyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 113098982
1-benzyl-3-[4-(diethylamino)-2-methylphenyl]urea chloride
CID 108871335
1-(3,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylphenyl]urea
CID 108866430
1-[4-(diethylamino)-2-methylphenyl]-3-(3-fluorophenyl)urea
CID 108894002

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromofuran-2-yl)-3-[4-(diethylamino)-2-methylphenyl]urea chloride?
The IUPAC name of 1-(5-bromofuran-2-yl)-3-[4-(diethylamino)-2-methylphenyl]urea chloride (CID 108873063) is 1-(5-bromofuran-2-yl)-3-[4-(diethylamino)-2-methylphenyl]urea chloride.
What is the SMILES notation for 1-(5-bromofuran-2-yl)-3-[4-(diethylamino)-2-methylphenyl]urea chloride?
The canonical SMILES for 1-(5-bromofuran-2-yl)-3-[4-(diethylamino)-2-methylphenyl]urea chloride is CCN(CC)c1ccc(NC(=O)Nc2ccc(Br)o2)c(C)c1.[Cl-].
What is the InChIKey of 1-(5-bromofuran-2-yl)-3-[4-(diethylamino)-2-methylphenyl]urea chloride?
The InChIKey is WBCVHRIMANTOLW-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20BrN3O2.ClH/c1-4-20(5-2)12-6-7-13(11(3)10-12)18-16(21)19-15-9-8-14(17)22-15;/h6-10H,4-5H2,1-3H3,(H2,18,19,21);1H/p-1.
What are the key properties of 1-(5-bromofuran-2-yl)-3-[4-(diethylamino)-2-methylphenyl]urea chloride?
1-(5-bromofuran-2-yl)-3-[4-(diethylamino)-2-methylphenyl]urea chloride has a molecular weight of 401.71 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromofuran-2-yl)-3-[4-(diethylamino)-2-methylphenyl]urea chloride is sourced from PubChem (CID 108873063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).