4-benzyl-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide

C22H38N6 — CID 110959943

IUPAC4-benzyl-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
SMILESC/N=C(/NCCCN1CCCN(C)CC1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H38N6/c1-23-22(24-10-6-12-26-13-7-11-25(2)14-15-26)28-18-16-27(17-19-28)20-21-8-4-3-5-9-21/h3-5,8-9H,6-7,10-20H2,1-2H3,(H,23,24)
InChIKeyFDENOVMZHZBXFV-UHFFFAOYSA-N
MW386.59 g/mol
LogP1.41
Rot. Bonds6

About 4-benzyl-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide

4-benzyl-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide (PubChem CID 110959943) has the molecular formula C22H38N6 and a molecular weight of 386.59 g/mol. Its IUPAC name is 4-benzyl-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-benzyl-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
PubChem CID110959943
Molecular FormulaC22H38N6
Molecular Weight386.59 g/mol
Exact Mass386.32
IUPAC Name4-benzyl-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
SMILESC/N=C(/NCCCN1CCCN(C)CC1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H38N6/c1-23-22(24-10-6-12-26-13-7-11-25(2)14-15-26)28-18-16-27(17-19-28)20-21-8-4-3-5-9-21/h3-5,8-9H,6-7,10-20H2,1-2H3,(H,23,24)
InChIKeyFDENOVMZHZBXFV-UHFFFAOYSA-N
XLogP1.41
TPSA37.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.59
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-N'-methyl-N-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide;hydroiodide
CID 110959674
4-benzyl-N'-methyl-N-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 110959679
N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946940
N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111724117
N'-methyl-N-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-4-phenylpiperazine-1-carboximidamide
CID 110960927
N'-methyl-N-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110960926
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide
CID 111959165
4-(2,3-dimethylphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
CID 111238091
methyl 5-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide
CID 110959728
4-benzyl-N-[2-[ethyl(methyl)amino]ethyl]-N'-methylpiperazine-1-carboximidamide
CID 110959721
methyl 1-[N-[4-(4-benzylpiperazin-1-yl)butyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254813
4-(3-methoxyphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
CID 111290033

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide?
The IUPAC name of 4-benzyl-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide (CID 110959943) is 4-benzyl-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-benzyl-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-benzyl-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide is C/N=C(/NCCCN1CCCN(C)CC1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide?
The InChIKey is FDENOVMZHZBXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6/c1-23-22(24-10-6-12-26-13-7-11-25(2)14-15-26)28-18-16-27(17-19-28)20-21-8-4-3-5-9-21/h3-5,8-9H,6-7,10-20H2,1-2H3,(H,23,24).
What are the key properties of 4-benzyl-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide?
4-benzyl-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide has a molecular weight of 386.59 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide is sourced from PubChem (CID 110959943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).