1-benzyl-3-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxoethyl]urea

C21H23ClN4O3 — CID 46555188

IUPAC1-benzyl-3-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxoethyl]urea
SMILESO=C(NCC(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1)NCc1ccccc1
InChIInChI=1S/C21H23ClN4O3/c22-18-8-6-17(7-9-18)20(28)26-12-10-25(11-13-26)19(27)15-24-21(29)23-14-16-4-2-1-3-5-16/h1-9H,10-15H2,(H2,23,24,29)
InChIKeyUUBBHOHGCJUXLB-UHFFFAOYSA-N
MW414.89 g/mol
LogP2.12
Rot. Bonds5

About 1-benzyl-3-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxoethyl]urea

1-benzyl-3-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxoethyl]urea (PubChem CID 46555188) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is 1-benzyl-3-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxoethyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxoethyl]urea
PubChem CID46555188
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Name1-benzyl-3-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxoethyl]urea
SMILESO=C(NCC(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1)NCc1ccccc1
InChIInChI=1S/C21H23ClN4O3/c22-18-8-6-17(7-9-18)20(28)26-12-10-25(11-13-26)19(27)15-24-21(29)23-14-16-4-2-1-3-5-16/h1-9H,10-15H2,(H2,23,24,29)
InChIKeyUUBBHOHGCJUXLB-UHFFFAOYSA-N
XLogP2.12
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
CID 17439386
2-[1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]piperidin-4-yl]acetic acid
CID 119178610
1-benzyl-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]urea
CID 39581113
1-[(3-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea
CID 110615230
N-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 2560876
1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]pyrrolidine-3-carboxylic acid
CID 119354501
1-benzyl-3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]urea
CID 42572867
1-benzyl-3-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]urea
CID 27841214
N-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-4-phenylbenzamide
CID 25166103
N-benzyl-8-(4-chlorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
CID 162800380
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
N-[(4-chlorophenyl)methyl]-4-(morpholine-4-carbonyl)benzamide
CID 109045422

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxoethyl]urea?
The IUPAC name of 1-benzyl-3-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxoethyl]urea (CID 46555188) is 1-benzyl-3-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxoethyl]urea.
What is the SMILES notation for 1-benzyl-3-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxoethyl]urea?
The canonical SMILES for 1-benzyl-3-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxoethyl]urea is O=C(NCC(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxoethyl]urea?
The InChIKey is UUBBHOHGCJUXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c22-18-8-6-17(7-9-18)20(28)26-12-10-25(11-13-26)19(27)15-24-21(29)23-14-16-4-2-1-3-5-16/h1-9H,10-15H2,(H2,23,24,29).
What are the key properties of 1-benzyl-3-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxoethyl]urea?
1-benzyl-3-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxoethyl]urea has a molecular weight of 414.89 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxoethyl]urea is sourced from PubChem (CID 46555188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).