1,3-bis(2-chloro-6-methylphenyl)-1-[2-(diethylamino)ethyl]urea;hydrochloride

C21H28Cl3N3O — CID 3060892

IUPAC1,3-bis(2-chloro-6-methylphenyl)-1-[2-(diethylamino)ethyl]urea;hydrochloride
SMILESCCN(CC)CCN(C(=O)Nc1c(C)cccc1Cl)c1c(C)cccc1Cl.Cl
InChIInChI=1S/C21H27Cl2N3O.ClH/c1-5-25(6-2)13-14-26(20-16(4)10-8-12-18(20)23)21(27)24-19-15(3)9-7-11-17(19)22;/h7-12H,5-6,13-14H2,1-4H3,(H,24,27);1H
InChIKeyQICSTXCWADCKNA-UHFFFAOYSA-N
MW444.83 g/mol
LogP6.41
Rot. Bonds7

About 1,3-bis(2-chloro-6-methylphenyl)-1-[2-(diethylamino)ethyl]urea;hydrochloride

1,3-bis(2-chloro-6-methylphenyl)-1-[2-(diethylamino)ethyl]urea;hydrochloride (PubChem CID 3060892) has the molecular formula C21H28Cl3N3O and a molecular weight of 444.83 g/mol. Its IUPAC name is 1,3-bis(2-chloro-6-methylphenyl)-1-[2-(diethylamino)ethyl]urea;hydrochloride.

Molecular Properties

Compound Name1,3-bis(2-chloro-6-methylphenyl)-1-[2-(diethylamino)ethyl]urea;hydrochloride
PubChem CID3060892
Molecular FormulaC21H28Cl3N3O
Molecular Weight444.83 g/mol
Exact Mass443.13
IUPAC Name1,3-bis(2-chloro-6-methylphenyl)-1-[2-(diethylamino)ethyl]urea;hydrochloride
SMILESCCN(CC)CCN(C(=O)Nc1c(C)cccc1Cl)c1c(C)cccc1Cl.Cl
InChIInChI=1S/C21H27Cl2N3O.ClH/c1-5-25(6-2)13-14-26(20-16(4)10-8-12-18(20)23)21(27)24-19-15(3)9-7-11-17(19)22;/h7-12H,5-6,13-14H2,1-4H3,(H,24,27);1H
InChIKeyQICSTXCWADCKNA-UHFFFAOYSA-N
XLogP6.41
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.83
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1,3-bis(2-chloro-6-methylphenyl)-1-[2-(diethylamino)ethyl]urea;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-bis(2-chloro-6-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)urea
CID 3060895
N-(2-chloro-6-methylphenyl)-2-[2-(diethylamino)ethylsulfanyl]acetamide;hydrochloride
CID 131864899
2-[butyl-[2-(diethylamino)ethyl]amino]-N-(2-chloro-6-methylphenyl)acetamide;hydrochloride
CID 138396783
1-(2-chloro-6-methylphenyl)-3-[3-(diethylamino)propyl]urea;hydrochloride
CID 21153854
N-(2-chloro-6-methylphenyl)-2-[2-(diethylamino)ethyl-propan-2-ylamino]acetamide;hydrochloride
CID 138396786
3-(2-chloro-6-methylphenyl)-1-methyl-1-(2-phenylethyl)urea
CID 4986373
2-[(2-chloro-6-methylphenyl)carbamoyl-methylamino]butanoic acid
CID 66253516
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-methylbenzamide
CID 7511707
2-[(2-chloro-6-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid
CID 66251389
2-(dimethylamino)ethyl N-(2-chloro-6-methylphenyl)carbamate;hydrochloride
CID 138398477
bis(2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide);dihydrochloride
CID 69335483
N-(2-chloro-6-methylphenyl)-2-[di(propan-2-yl)amino]acetamide;hydrochloride
CID 138402190

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-chloro-6-methylphenyl)-1-[2-(diethylamino)ethyl]urea;hydrochloride?
The IUPAC name of 1,3-bis(2-chloro-6-methylphenyl)-1-[2-(diethylamino)ethyl]urea;hydrochloride (CID 3060892) is 1,3-bis(2-chloro-6-methylphenyl)-1-[2-(diethylamino)ethyl]urea;hydrochloride.
What is the SMILES notation for 1,3-bis(2-chloro-6-methylphenyl)-1-[2-(diethylamino)ethyl]urea;hydrochloride?
The canonical SMILES for 1,3-bis(2-chloro-6-methylphenyl)-1-[2-(diethylamino)ethyl]urea;hydrochloride is CCN(CC)CCN(C(=O)Nc1c(C)cccc1Cl)c1c(C)cccc1Cl.Cl.
What is the InChIKey of 1,3-bis(2-chloro-6-methylphenyl)-1-[2-(diethylamino)ethyl]urea;hydrochloride?
The InChIKey is QICSTXCWADCKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2N3O.ClH/c1-5-25(6-2)13-14-26(20-16(4)10-8-12-18(20)23)21(27)24-19-15(3)9-7-11-17(19)22;/h7-12H,5-6,13-14H2,1-4H3,(H,24,27);1H.
What are the key properties of 1,3-bis(2-chloro-6-methylphenyl)-1-[2-(diethylamino)ethyl]urea;hydrochloride?
1,3-bis(2-chloro-6-methylphenyl)-1-[2-(diethylamino)ethyl]urea;hydrochloride has a molecular weight of 444.83 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-chloro-6-methylphenyl)-1-[2-(diethylamino)ethyl]urea;hydrochloride is sourced from PubChem (CID 3060892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).