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

C22H29N5O2 — CID 111243191

IUPACN-[3-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide
SMILESC/N=C(\NCc1cccc(NC(C)=O)c1)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C22H29N5O2/c1-17(28)25-19-6-4-5-18(15-19)16-24-22(23-2)27-13-11-26(12-14-27)20-7-9-21(29-3)10-8-20/h4-10,15H,11-14,16H2,1-3H3,(H,23,24)(H,25,28)
InChIKeyACLJSBRIZBZELW-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.55
Rot. Bonds5

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

N-[3-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide (PubChem CID 111243191) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is N-[3-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide
PubChem CID111243191
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC NameN-[3-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide
SMILESC/N=C(\NCc1cccc(NC(C)=O)c1)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C22H29N5O2/c1-17(28)25-19-6-4-5-18(15-19)16-24-22(23-2)27-13-11-26(12-14-27)20-7-9-21(29-3)10-8-20/h4-10,15H,11-14,16H2,1-3H3,(H,23,24)(H,25,28)
InChIKeyACLJSBRIZBZELW-UHFFFAOYSA-N
XLogP2.55
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111242408
4-(4-methoxyphenyl)-N'-methyl-N-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111242847
N-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]acetamide
CID 111221389
4-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 111290635
N-[(4-methoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 110961407
methyl 4-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate
CID 111242083
N-[3-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111238574
N-(3-acetamidophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide
CID 44902805
N-[3-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111165653
N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111242503
N-[3-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111290334
4-(4-methoxyphenyl)-N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111243055

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide?
The IUPAC name of N-[3-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide (CID 111243191) is N-[3-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide?
The canonical SMILES for N-[3-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide is C/N=C(\NCc1cccc(NC(C)=O)c1)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of N-[3-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide?
The InChIKey is ACLJSBRIZBZELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-17(28)25-19-6-4-5-18(15-19)16-24-22(23-2)27-13-11-26(12-14-27)20-7-9-21(29-3)10-8-20/h4-10,15H,11-14,16H2,1-3H3,(H,23,24)(H,25,28).
What are the key properties of N-[3-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide?
N-[3-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide has a molecular weight of 395.51 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 111243191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).