N'-methyl-N-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-4-phenylpiperazine-1-carboximidamide

C26H38N6 — CID 110960927

IUPACN'-methyl-N-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-4-phenylpiperazine-1-carboximidamide
SMILESC/N=C(/NCc1ccc(CN2CCCN(C)CC2)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H38N6/c1-27-26(32-19-17-31(18-20-32)25-7-4-3-5-8-25)28-21-23-9-11-24(12-10-23)22-30-14-6-13-29(2)15-16-30/h3-5,7-12H,6,13-22H2,1-2H3,(H,27,28)
InChIKeyHLLZRHSMSCEHIE-UHFFFAOYSA-N
MW434.63 g/mol
LogP2.72
Rot. Bonds5

About N'-methyl-N-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-4-phenylpiperazine-1-carboximidamide

N'-methyl-N-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-4-phenylpiperazine-1-carboximidamide (PubChem CID 110960927) has the molecular formula C26H38N6 and a molecular weight of 434.63 g/mol. Its IUPAC name is N'-methyl-N-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-4-phenylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-4-phenylpiperazine-1-carboximidamide
PubChem CID110960927
Molecular FormulaC26H38N6
Molecular Weight434.63 g/mol
Exact Mass434.32
IUPAC NameN'-methyl-N-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-4-phenylpiperazine-1-carboximidamide
SMILESC/N=C(/NCc1ccc(CN2CCCN(C)CC2)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H38N6/c1-27-26(32-19-17-31(18-20-32)25-7-4-3-5-8-25)28-21-23-9-11-24(12-10-23)22-30-14-6-13-29(2)15-16-30/h3-5,7-12H,6,13-22H2,1-2H3,(H,27,28)
InChIKeyHLLZRHSMSCEHIE-UHFFFAOYSA-N
XLogP2.72
TPSA37.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 52.72
H-Bond Donors ≤ 51
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

N'-methyl-N-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110960926
4-benzyl-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
CID 110959943
N-[(4-methoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 110961407
4-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 110959550
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206023
N'-methyl-4-phenyl-N-(thiophen-3-ylmethyl)piperazine-1-carboximidamide
CID 110960745
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
CID 111131824
N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-phenylpiperazine-1-carboximidamide
CID 110961989
4-(2-hydroxyphenyl)-N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111184594
2-methyl-1-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198739
N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961646
4-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide
CID 110959433

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-4-phenylpiperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-4-phenylpiperazine-1-carboximidamide (CID 110960927) is N'-methyl-N-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-4-phenylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-4-phenylpiperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-4-phenylpiperazine-1-carboximidamide is C/N=C(/NCc1ccc(CN2CCCN(C)CC2)cc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N'-methyl-N-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-4-phenylpiperazine-1-carboximidamide?
The InChIKey is HLLZRHSMSCEHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6/c1-27-26(32-19-17-31(18-20-32)25-7-4-3-5-8-25)28-21-23-9-11-24(12-10-23)22-30-14-6-13-29(2)15-16-30/h3-5,7-12H,6,13-22H2,1-2H3,(H,27,28).
What are the key properties of N'-methyl-N-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-4-phenylpiperazine-1-carboximidamide?
N'-methyl-N-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-4-phenylpiperazine-1-carboximidamide has a molecular weight of 434.63 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-4-phenylpiperazine-1-carboximidamide is sourced from PubChem (CID 110960927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).