N-[3-[[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-(dimethylamino)acetamide

C23H31ClN6O — CID 111186647

IUPACN-[3-[[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-(dimethylamino)acetamide
SMILESC/N=C(\NCc1cccc(NC(=O)CN(C)C)c1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H31ClN6O/c1-25-23(30-12-10-29(11-13-30)21-9-5-7-19(24)15-21)26-16-18-6-4-8-20(14-18)27-22(31)17-28(2)3/h4-9,14-15H,10-13,16-17H2,1-3H3,(H,25,26)(H,27,31)
InChIKeyLORRMKFHIIRFGI-UHFFFAOYSA-N
MW443.00 g/mol
LogP2.74
Rot. Bonds6

About N-[3-[[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-(dimethylamino)acetamide

N-[3-[[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-(dimethylamino)acetamide (PubChem CID 111186647) has the molecular formula C23H31ClN6O and a molecular weight of 443.00 g/mol. Its IUPAC name is N-[3-[[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[3-[[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-(dimethylamino)acetamide
PubChem CID111186647
Molecular FormulaC23H31ClN6O
Molecular Weight443.00 g/mol
Exact Mass442.22
IUPAC NameN-[3-[[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-(dimethylamino)acetamide
SMILESC/N=C(\NCc1cccc(NC(=O)CN(C)C)c1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H31ClN6O/c1-25-23(30-12-10-29(11-13-30)21-9-5-7-19(24)15-21)26-16-18-6-4-8-20(14-18)27-22(31)17-28(2)3/h4-9,14-15H,10-13,16-17H2,1-3H3,(H,25,26)(H,27,31)
InChIKeyLORRMKFHIIRFGI-UHFFFAOYSA-N
XLogP2.74
TPSA63.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.00
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-(dimethylamino)-N-[3-[[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111210574
2-(dimethylamino)-N-[3-[[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111133546
4-[[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111186789
N-[3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;hydroiodide
CID 111725346
2-(dimethylamino)-N-[3-[[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111737130
N-[3-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide
CID 111243191
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-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111186992
4-(3-chlorophenyl)-N'-methyl-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 111186688
N-[3-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 110960881
N-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]acetamide
CID 111221389

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[3-[[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-(dimethylamino)acetamide (CID 111186647) is N-[3-[[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[3-[[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[3-[[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-(dimethylamino)acetamide is C/N=C(\NCc1cccc(NC(=O)CN(C)C)c1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of N-[3-[[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-(dimethylamino)acetamide?
The InChIKey is LORRMKFHIIRFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN6O/c1-25-23(30-12-10-29(11-13-30)21-9-5-7-19(24)15-21)26-16-18-6-4-8-20(14-18)27-22(31)17-28(2)3/h4-9,14-15H,10-13,16-17H2,1-3H3,(H,25,26)(H,27,31).
What are the key properties of N-[3-[[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-(dimethylamino)acetamide?
N-[3-[[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-(dimethylamino)acetamide has a molecular weight of 443.00 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 111186647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).