N-benzyl-3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]propanamide

C23H31N5O — CID 110959957

IUPACN-benzyl-3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)NCc1ccccc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H31N5O/c1-24-23(25-13-12-22(29)26-18-20-8-4-2-5-9-20)28-16-14-27(15-17-28)19-21-10-6-3-7-11-21/h2-11H,12-19H2,1H3,(H,24,25)(H,26,29)
InChIKeyRGGVMNZRFCAORU-UHFFFAOYSA-N
MW393.54 g/mol
LogP2.09
Rot. Bonds7

About N-benzyl-3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]propanamide

N-benzyl-3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]propanamide (PubChem CID 110959957) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is N-benzyl-3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]propanamide
PubChem CID110959957
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC NameN-benzyl-3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)NCc1ccccc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H31N5O/c1-24-23(25-13-12-22(29)26-18-20-8-4-2-5-9-20)28-16-14-27(15-17-28)19-21-10-6-3-7-11-21/h2-11H,12-19H2,1H3,(H,24,25)(H,26,29)
InChIKeyRGGVMNZRFCAORU-UHFFFAOYSA-N
XLogP2.09
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 52.09
H-Bond Donors ≤ 52
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

3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-butan-2-ylpropanamide;hydroiodide
CID 110960480
N-benzyl-3-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide
CID 111209903
N-benzyl-3-[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]propanamide
CID 111154521
4-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide
CID 110959433
N-benzyl-3-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]propanamide
CID 111960875
methyl 5-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide
CID 110959728
3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
CID 110959804
N-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-chlorobenzamide;hydroiodide
CID 110960066
N-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 110959953
N-benzyl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
CID 109450836
4-benzyl-N'-methyl-N-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide;hydroiodide
CID 110959674
4-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 110959550

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]propanamide?
The IUPAC name of N-benzyl-3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]propanamide (CID 110959957) is N-benzyl-3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]propanamide.
What is the SMILES notation for N-benzyl-3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]propanamide?
The canonical SMILES for N-benzyl-3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]propanamide is C/N=C(\NCCC(=O)NCc1ccccc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-benzyl-3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]propanamide?
The InChIKey is RGGVMNZRFCAORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O/c1-24-23(25-13-12-22(29)26-18-20-8-4-2-5-9-20)28-16-14-27(15-17-28)19-21-10-6-3-7-11-21/h2-11H,12-19H2,1H3,(H,24,25)(H,26,29).
What are the key properties of N-benzyl-3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]propanamide?
N-benzyl-3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]propanamide has a molecular weight of 393.54 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]propanamide is sourced from PubChem (CID 110959957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).