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

C19H25ClN3O- — CID 108871335

IUPAC1-benzyl-3-[4-(diethylamino)-2-methylphenyl]urea chloride
SMILESCCN(CC)c1ccc(NC(=O)NCc2ccccc2)c(C)c1.[Cl-]
InChIInChI=1S/C19H25N3O.ClH/c1-4-22(5-2)17-11-12-18(15(3)13-17)21-19(23)20-14-16-9-7-6-8-10-16;/h6-13H,4-5,14H2,1-3H3,(H2,20,21,23);1H/p-1
InChIKeyDLAQZXKNIWYXMY-UHFFFAOYSA-M
MW346.88 g/mol
LogP1.17
Rot. Bonds6

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

1-benzyl-3-[4-(diethylamino)-2-methylphenyl]urea chloride (PubChem CID 108871335) has the molecular formula C19H25ClN3O- and a molecular weight of 346.88 g/mol. Its IUPAC name is 1-benzyl-3-[4-(diethylamino)-2-methylphenyl]urea chloride.

Molecular Properties

Compound Name1-benzyl-3-[4-(diethylamino)-2-methylphenyl]urea chloride
PubChem CID108871335
Molecular FormulaC19H25ClN3O-
Molecular Weight346.88 g/mol
Exact Mass346.17
IUPAC Name1-benzyl-3-[4-(diethylamino)-2-methylphenyl]urea chloride
SMILESCCN(CC)c1ccc(NC(=O)NCc2ccccc2)c(C)c1.[Cl-]
InChIInChI=1S/C19H25N3O.ClH/c1-4-22(5-2)17-11-12-18(15(3)13-17)21-19(23)20-14-16-9-7-6-8-10-16;/h6-13H,4-5,14H2,1-3H3,(H2,20,21,23);1H/p-1
InChIKeyDLAQZXKNIWYXMY-UHFFFAOYSA-M
XLogP1.17
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.88
LogP ≤ 51.17
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-[4-(diethylamino)-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 108868243
1-[(2-bromophenyl)methyl]-3-[4-(diethylamino)-2-methylphenyl]urea
CID 108898002
1-[4-(diethylamino)-2-methylphenyl]-3-phenylurea
CID 46859691
1-[4-(diethylamino)-2-methylphenyl]-3-(2-phenoxyethyl)urea chloride
CID 108887125
1-[2-(2-chlorophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea chloride
CID 108900384
1-[4-(diethylamino)-2-methylphenyl]-3-(2-iodophenyl)urea
CID 108869059
1-[4-(diethylamino)-2-methylphenyl]-3-dodecylurea
CID 20826590
N-[4-(diethylamino)-2-methylphenyl]-N'-ethyl-N'-phenyloxamide
CID 108518693
N-[3-[[4-(diethylamino)-2-methylphenyl]carbamoylamino]phenyl]acetamide chloride
CID 108884217
1-[2-(4-bromophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea
CID 108902455
N-[4-(diethylamino)-2-methylphenyl]-N'-(2-ethylphenyl)propanediamide
CID 108953999
N-[4-(diethylamino)-2-methylphenyl]-2-(3-phenylpropylamino)acetamide
CID 109005120

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(diethylamino)-2-methylphenyl]urea chloride?
The IUPAC name of 1-benzyl-3-[4-(diethylamino)-2-methylphenyl]urea chloride (CID 108871335) is 1-benzyl-3-[4-(diethylamino)-2-methylphenyl]urea chloride.
What is the SMILES notation for 1-benzyl-3-[4-(diethylamino)-2-methylphenyl]urea chloride?
The canonical SMILES for 1-benzyl-3-[4-(diethylamino)-2-methylphenyl]urea chloride is CCN(CC)c1ccc(NC(=O)NCc2ccccc2)c(C)c1.[Cl-].
What is the InChIKey of 1-benzyl-3-[4-(diethylamino)-2-methylphenyl]urea chloride?
The InChIKey is DLAQZXKNIWYXMY-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H25N3O.ClH/c1-4-22(5-2)17-11-12-18(15(3)13-17)21-19(23)20-14-16-9-7-6-8-10-16;/h6-13H,4-5,14H2,1-3H3,(H2,20,21,23);1H/p-1.
What are the key properties of 1-benzyl-3-[4-(diethylamino)-2-methylphenyl]urea chloride?
1-benzyl-3-[4-(diethylamino)-2-methylphenyl]urea chloride has a molecular weight of 346.88 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(diethylamino)-2-methylphenyl]urea chloride is sourced from PubChem (CID 108871335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).