4-[2-[(4-chlorophenyl)methyl-methylamino]acetyl]-N-phenylpiperazine-1-carboxamide

C21H25ClN4O2 — CID 18094199

IUPAC4-[2-[(4-chlorophenyl)methyl-methylamino]acetyl]-N-phenylpiperazine-1-carboxamide
SMILESCN(CC(=O)N1CCN(C(=O)Nc2ccccc2)CC1)Cc1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN4O2/c1-24(15-17-7-9-18(22)10-8-17)16-20(27)25-11-13-26(14-12-25)21(28)23-19-5-3-2-4-6-19/h2-10H,11-16H2,1H3,(H,23,28)
InChIKeySMZUBAYPHMOIOF-UHFFFAOYSA-N
MW400.91 g/mol
LogP3.15
Rot. Bonds5

About 4-[2-[(4-chlorophenyl)methyl-methylamino]acetyl]-N-phenylpiperazine-1-carboxamide

4-[2-[(4-chlorophenyl)methyl-methylamino]acetyl]-N-phenylpiperazine-1-carboxamide (PubChem CID 18094199) has the molecular formula C21H25ClN4O2 and a molecular weight of 400.91 g/mol. Its IUPAC name is 4-[2-[(4-chlorophenyl)methyl-methylamino]acetyl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[(4-chlorophenyl)methyl-methylamino]acetyl]-N-phenylpiperazine-1-carboxamide
PubChem CID18094199
Molecular FormulaC21H25ClN4O2
Molecular Weight400.91 g/mol
Exact Mass400.17
IUPAC Name4-[2-[(4-chlorophenyl)methyl-methylamino]acetyl]-N-phenylpiperazine-1-carboxamide
SMILESCN(CC(=O)N1CCN(C(=O)Nc2ccccc2)CC1)Cc1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN4O2/c1-24(15-17-7-9-18(22)10-8-17)16-20(27)25-11-13-26(14-12-25)21(28)23-19-5-3-2-4-6-19/h2-10H,11-16H2,1H3,(H,23,28)
InChIKeySMZUBAYPHMOIOF-UHFFFAOYSA-N
XLogP3.15
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]-N-phenylpiperazine-1-carboxamide
CID 18094225
4-[2-[methyl-[(2-methylphenyl)methyl]amino]acetyl]-N-phenylpiperazine-1-carboxamide
CID 18094017
4-[2-[benzyl(propyl)amino]acetyl]-N-phenylpiperazine-1-carboxamide
CID 78819158
4-[2-[2-(4-fluorophenoxy)ethyl-methylamino]acetyl]-N-phenylpiperazine-1-carboxamide
CID 24507656
N-(4-chlorophenyl)-4-[3-(dimethylamino)propanoyl]piperazine-1-carboxamide
CID 110422231
2-[4-[2-[(4-chlorophenyl)methyl-methylamino]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 8540438
N-(4-chlorophenyl)-4-[2-(4-fluorophenyl)acetyl]piperazine-1-carboxamide
CID 38274940
1-[2-[benzyl(methyl)amino]acetyl]piperidin-4-one
CID 60683935
2-[benzyl(methyl)amino]-1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 55409398
4-[[[2-(azetidin-1-yl)-2-oxoethyl]-methylamino]methyl]benzoic acid
CID 54886018
N-phenyl-4-[3-(4-propan-2-ylphenyl)propanoyl]piperazine-1-carboxamide
CID 110366046
4-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]-N-phenylpiperazine-1-carboxamide
CID 78829478

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-chlorophenyl)methyl-methylamino]acetyl]-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-[(4-chlorophenyl)methyl-methylamino]acetyl]-N-phenylpiperazine-1-carboxamide (CID 18094199) is 4-[2-[(4-chlorophenyl)methyl-methylamino]acetyl]-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[(4-chlorophenyl)methyl-methylamino]acetyl]-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-[(4-chlorophenyl)methyl-methylamino]acetyl]-N-phenylpiperazine-1-carboxamide is CN(CC(=O)N1CCN(C(=O)Nc2ccccc2)CC1)Cc1ccc(Cl)cc1.
What is the InChIKey of 4-[2-[(4-chlorophenyl)methyl-methylamino]acetyl]-N-phenylpiperazine-1-carboxamide?
The InChIKey is SMZUBAYPHMOIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2/c1-24(15-17-7-9-18(22)10-8-17)16-20(27)25-11-13-26(14-12-25)21(28)23-19-5-3-2-4-6-19/h2-10H,11-16H2,1H3,(H,23,28).
What are the key properties of 4-[2-[(4-chlorophenyl)methyl-methylamino]acetyl]-N-phenylpiperazine-1-carboxamide?
4-[2-[(4-chlorophenyl)methyl-methylamino]acetyl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 400.91 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-chlorophenyl)methyl-methylamino]acetyl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 18094199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).