3-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-1,1-dimethylurea

C16H25ClN4O — CID 112507277

IUPAC3-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-1,1-dimethylurea
SMILESCN1CCN(C(CNC(=O)N(C)C)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H25ClN4O/c1-19(2)16(22)18-12-15(13-4-6-14(17)7-5-13)21-10-8-20(3)9-11-21/h4-7,15H,8-12H2,1-3H3,(H,18,22)
InChIKeyXFANKVHLXUGXQJ-UHFFFAOYSA-N
MW324.86 g/mol
LogP1.90
Rot. Bonds4

About 3-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-1,1-dimethylurea

3-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-1,1-dimethylurea (PubChem CID 112507277) has the molecular formula C16H25ClN4O and a molecular weight of 324.86 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-1,1-dimethylurea
PubChem CID112507277
Molecular FormulaC16H25ClN4O
Molecular Weight324.86 g/mol
Exact Mass324.17
IUPAC Name3-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-1,1-dimethylurea
SMILESCN1CCN(C(CNC(=O)N(C)C)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H25ClN4O/c1-19(2)16(22)18-12-15(13-4-6-14(17)7-5-13)21-10-8-20(3)9-11-21/h4-7,15H,8-12H2,1-3H3,(H,18,22)
InChIKeyXFANKVHLXUGXQJ-UHFFFAOYSA-N
XLogP1.90
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.86
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]butanamide
CID 35180484
N-[2-(4-chlorophenyl)-2-piperidin-1-ylethyl]-2-(dimethylcarbamoylamino)acetamide
CID 118768790
1-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea
CID 112507265
1-(4-chlorophenyl)-3-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea
CID 18578202
N'-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 16830345
N'-(4-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30631458
2-(4-chlorophenoxy)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]acetamide
CID 30630284
N-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-2-methoxybenzamide;hydrochloride
CID 52985116
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-methylpropanamide
CID 7497230
N'-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N-ethyloxamide
CID 18583687
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-chlorobenzamide
CID 7285972
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,2-dimethylpropanamide
CID 43956751

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-1,1-dimethylurea (CID 112507277) is 3-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-1,1-dimethylurea is CN1CCN(C(CNC(=O)N(C)C)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-1,1-dimethylurea?
The InChIKey is XFANKVHLXUGXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4O/c1-19(2)16(22)18-12-15(13-4-6-14(17)7-5-13)21-10-8-20(3)9-11-21/h4-7,15H,8-12H2,1-3H3,(H,18,22).
What are the key properties of 3-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-1,1-dimethylurea?
3-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-1,1-dimethylurea has a molecular weight of 324.86 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-1,1-dimethylurea is sourced from PubChem (CID 112507277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).