1-[(4-chlorophenyl)methyl]-3-[4-[2-(2,6-dimethylpiperazin-1-yl)-2-oxoethyl]phenyl]urea

C22H27ClN4O2 — CID 156825259

IUPAC1-[(4-chlorophenyl)methyl]-3-[4-[2-(2,6-dimethylpiperazin-1-yl)-2-oxoethyl]phenyl]urea
SMILESCC1CNCC(C)N1C(=O)Cc1ccc(NC(=O)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H27ClN4O2/c1-15-12-24-13-16(2)27(15)21(28)11-17-5-9-20(10-6-17)26-22(29)25-14-18-3-7-19(23)8-4-18/h3-10,15-16,24H,11-14H2,1-2H3,(H2,25,26,29)
InChIKeyVDHHGVJCZKLWEE-UHFFFAOYSA-N
MW414.94 g/mol
LogP3.41
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-3-[4-[2-(2,6-dimethylpiperazin-1-yl)-2-oxoethyl]phenyl]urea

1-[(4-chlorophenyl)methyl]-3-[4-[2-(2,6-dimethylpiperazin-1-yl)-2-oxoethyl]phenyl]urea (PubChem CID 156825259) has the molecular formula C22H27ClN4O2 and a molecular weight of 414.94 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[4-[2-(2,6-dimethylpiperazin-1-yl)-2-oxoethyl]phenyl]urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[4-[2-(2,6-dimethylpiperazin-1-yl)-2-oxoethyl]phenyl]urea
PubChem CID156825259
Molecular FormulaC22H27ClN4O2
Molecular Weight414.94 g/mol
Exact Mass414.18
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[4-[2-(2,6-dimethylpiperazin-1-yl)-2-oxoethyl]phenyl]urea
SMILESCC1CNCC(C)N1C(=O)Cc1ccc(NC(=O)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H27ClN4O2/c1-15-12-24-13-16(2)27(15)21(28)11-17-5-9-20(10-6-17)26-22(29)25-14-18-3-7-19(23)8-4-18/h3-10,15-16,24H,11-14H2,1-2H3,(H2,25,26,29)
InChIKeyVDHHGVJCZKLWEE-UHFFFAOYSA-N
XLogP3.41
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]urea;methanol
CID 156825295
(3R)-4-[2-[4-[(4-chlorophenyl)methylcarbamoylamino]phenyl]acetyl]-3-methylpiperazine-1-carboxylic acid
CID 170159328
1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)urea
CID 2982210
1-[4-(aminomethyl)phenyl]-3-[(4-chlorophenyl)methyl]urea;hydrochloride
CID 166173336
1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 153467077
1-(4-chlorophenyl)-3-[(4-propan-2-ylphenyl)methyl]urea
CID 172617530
1-(4-tert-butylphenyl)-3-[(4-chlorophenyl)methyl]urea
CID 108884751
1-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)urea
CID 60968991
(4-chlorophenyl)methyl 2,6-dimethylpiperazine-1-carboxylate
CID 69141542
1-[4-(1-aminoethyl)phenyl]-3-[(4-chlorophenyl)methyl]urea
CID 61340890
1-[(4-chlorophenyl)methyl]-3-(4-cyclopropylsulfonylphenyl)urea
CID 156824669
N-[3-[(4-chlorophenyl)methylcarbamoylamino]phenyl]acetamide
CID 108884075

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-[2-(2,6-dimethylpiperazin-1-yl)-2-oxoethyl]phenyl]urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-[2-(2,6-dimethylpiperazin-1-yl)-2-oxoethyl]phenyl]urea (CID 156825259) is 1-[(4-chlorophenyl)methyl]-3-[4-[2-(2,6-dimethylpiperazin-1-yl)-2-oxoethyl]phenyl]urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[4-[2-(2,6-dimethylpiperazin-1-yl)-2-oxoethyl]phenyl]urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[4-[2-(2,6-dimethylpiperazin-1-yl)-2-oxoethyl]phenyl]urea is CC1CNCC(C)N1C(=O)Cc1ccc(NC(=O)NCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[4-[2-(2,6-dimethylpiperazin-1-yl)-2-oxoethyl]phenyl]urea?
The InChIKey is VDHHGVJCZKLWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2/c1-15-12-24-13-16(2)27(15)21(28)11-17-5-9-20(10-6-17)26-22(29)25-14-18-3-7-19(23)8-4-18/h3-10,15-16,24H,11-14H2,1-2H3,(H2,25,26,29).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[4-[2-(2,6-dimethylpiperazin-1-yl)-2-oxoethyl]phenyl]urea?
1-[(4-chlorophenyl)methyl]-3-[4-[2-(2,6-dimethylpiperazin-1-yl)-2-oxoethyl]phenyl]urea has a molecular weight of 414.94 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[4-[2-(2,6-dimethylpiperazin-1-yl)-2-oxoethyl]phenyl]urea is sourced from PubChem (CID 156825259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).