1-[(4-chlorophenyl)methyl]-3-[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]urea;methanol

C21H27ClN4O3 — CID 156825295

IUPAC1-[(4-chlorophenyl)methyl]-3-[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]urea;methanol
SMILESCO.O=C(NCc1ccc(Cl)cc1)Nc1ccc(CC(=O)N2CCNCC2)cc1
InChIInChI=1S/C20H23ClN4O2.CH4O/c21-17-5-1-16(2-6-17)14-23-20(27)24-18-7-3-15(4-8-18)13-19(26)25-11-9-22-10-12-25;1-2/h1-8,22H,9-14H2,(H2,23,24,27);2H,1H3
InChIKeyKUFHGOJCRSINOL-UHFFFAOYSA-N
MW418.93 g/mol
LogP2.24
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-3-[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]urea;methanol

1-[(4-chlorophenyl)methyl]-3-[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]urea;methanol (PubChem CID 156825295) has the molecular formula C21H27ClN4O3 and a molecular weight of 418.93 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]urea;methanol.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]urea;methanol
PubChem CID156825295
Molecular FormulaC21H27ClN4O3
Molecular Weight418.93 g/mol
Exact Mass418.18
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]urea;methanol
SMILESCO.O=C(NCc1ccc(Cl)cc1)Nc1ccc(CC(=O)N2CCNCC2)cc1
InChIInChI=1S/C20H23ClN4O2.CH4O/c21-17-5-1-16(2-6-17)14-23-20(27)24-18-7-3-15(4-8-18)13-19(26)25-11-9-22-10-12-25;1-2/h1-8,22H,9-14H2,(H2,23,24,27);2H,1H3
InChIKeyKUFHGOJCRSINOL-UHFFFAOYSA-N
XLogP2.24
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-[4-[2-(2,6-dimethylpiperazin-1-yl)-2-oxoethyl]phenyl]urea
CID 156825259
1-benzyl-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]urea
CID 38953906
(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-chlorophenyl)-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]urea
CID 108782077
1-[(2,4-dichlorophenyl)methyl]-3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]urea
CID 60576943
N-(4-chlorophenyl)-4-[2-(4-fluorophenyl)acetyl]piperazine-1-carboxamide
CID 38274940
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
2-[4-[(4-chlorophenyl)methylamino]phenyl]-1-piperidin-1-ylethanone
CID 170159866
1-[4-(aminomethyl)phenyl]-3-[(4-chlorophenyl)methyl]urea;hydrochloride
CID 166173336

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]urea;methanol?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]urea;methanol (CID 156825295) is 1-[(4-chlorophenyl)methyl]-3-[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]urea;methanol.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]urea;methanol?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]urea;methanol is CO.O=C(NCc1ccc(Cl)cc1)Nc1ccc(CC(=O)N2CCNCC2)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]urea;methanol?
The InChIKey is KUFHGOJCRSINOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O2.CH4O/c21-17-5-1-16(2-6-17)14-23-20(27)24-18-7-3-15(4-8-18)13-19(26)25-11-9-22-10-12-25;1-2/h1-8,22H,9-14H2,(H2,23,24,27);2H,1H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]urea;methanol?
1-[(4-chlorophenyl)methyl]-3-[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]urea;methanol has a molecular weight of 418.93 g/mol, XLogP of 2.24, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]urea;methanol is sourced from PubChem (CID 156825295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).