4-[[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide

C22H28ClN5O — CID 111186789

IUPAC4-[[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide
SMILESC/N=C(\NCc1ccc(C(=O)N(C)C)cc1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H28ClN5O/c1-24-22(25-16-17-7-9-18(10-8-17)21(29)26(2)3)28-13-11-27(12-14-28)20-6-4-5-19(23)15-20/h4-10,15H,11-14,16H2,1-3H3,(H,24,25)
InChIKeyJNWDEHFNVHXLEA-UHFFFAOYSA-N
MW413.95 g/mol
LogP2.94
Rot. Bonds4

About 4-[[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide

4-[[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide (PubChem CID 111186789) has the molecular formula C22H28ClN5O and a molecular weight of 413.95 g/mol. Its IUPAC name is 4-[[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide
PubChem CID111186789
Molecular FormulaC22H28ClN5O
Molecular Weight413.95 g/mol
Exact Mass413.20
IUPAC Name4-[[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide
SMILESC/N=C(\NCc1ccc(C(=O)N(C)C)cc1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H28ClN5O/c1-24-22(25-16-17-7-9-18(10-8-17)21(29)26(2)3)28-13-11-27(12-14-28)20-6-4-5-19(23)15-20/h4-10,15H,11-14,16H2,1-3H3,(H,24,25)
InChIKeyJNWDEHFNVHXLEA-UHFFFAOYSA-N
XLogP2.94
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111234104
N-[3-[[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-(dimethylamino)acetamide
CID 111186647
4-(3-chlorophenyl)-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111186992
4-(3-chlorophenyl)-N'-methyl-N-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111186922
4-(3-chlorophenyl)-N-[2-[ethyl(methyl)amino]ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111186447
4-(3-chlorophenyl)-N'-methyl-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 111186688
N-ethyl-4-[[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111289950
methyl 3-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate
CID 111186673
4-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 111290635
N-[2-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111186890
4-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111739633
4-(3-chlorophenyl)-N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide
CID 111186513

Frequently Asked Questions

What is the IUPAC name of 4-[[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide (CID 111186789) is 4-[[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide is C/N=C(\NCc1ccc(C(=O)N(C)C)cc1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 4-[[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The InChIKey is JNWDEHFNVHXLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O/c1-24-22(25-16-17-7-9-18(10-8-17)21(29)26(2)3)28-13-11-27(12-14-28)20-6-4-5-19(23)15-20/h4-10,15H,11-14,16H2,1-3H3,(H,24,25).
What are the key properties of 4-[[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide?
4-[[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide has a molecular weight of 413.95 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111186789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).