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

C22H37FN6 — CID 111165309

IUPACN-ethyl-4-(4-fluorophenyl)-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCN1CCCN(C)CC1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H37FN6/c1-3-24-22(25-10-4-12-27-13-5-11-26(2)14-15-27)29-18-16-28(17-19-29)21-8-6-20(23)7-9-21/h6-9H,3-5,10-19H2,1-2H3,(H,24,25)
InChIKeyKHIHPSRMYAQSKM-UHFFFAOYSA-N
MW404.58 g/mol
LogP1.94
Rot. Bonds6

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

N-ethyl-4-(4-fluorophenyl)-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide (PubChem CID 111165309) has the molecular formula C22H37FN6 and a molecular weight of 404.58 g/mol. Its IUPAC name is N-ethyl-4-(4-fluorophenyl)-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-(4-fluorophenyl)-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
PubChem CID111165309
Molecular FormulaC22H37FN6
Molecular Weight404.58 g/mol
Exact Mass404.31
IUPAC NameN-ethyl-4-(4-fluorophenyl)-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCN1CCCN(C)CC1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H37FN6/c1-3-24-22(25-10-4-12-27-13-5-11-26(2)14-15-27)29-18-16-28(17-19-29)21-8-6-20(23)7-9-21/h6-9H,3-5,10-19H2,1-2H3,(H,24,25)
InChIKeyKHIHPSRMYAQSKM-UHFFFAOYSA-N
XLogP1.94
TPSA37.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 51.94
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

N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165408
N-ethyl-4-(4-fluorophenyl)-N'-(5-methoxypentyl)piperazine-1-carboximidamide
CID 111165289
N-ethyl-4-(2-fluorophenyl)-N'-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide
CID 111148962
4-(2,5-difluorophenyl)-N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
CID 109451249
N-ethyl-4-(4-fluorophenyl)-N'-[3-[2-methoxyethyl(methyl)amino]propyl]piperazine-1-carboximidamide
CID 111165691
4-(4-fluorophenyl)-N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide;hydroiodide
CID 111164936
ethyl 4-[N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163404
N'-[2-(2,6-dioxopiperidin-1-yl)ethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111500162
N-ethyl-4-(4-fluorophenyl)-N'-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111165344
1-[3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111165291
3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide
CID 111165103
N-[2-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111165791

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(4-fluorophenyl)-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-(4-fluorophenyl)-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide (CID 111165309) is N-ethyl-4-(4-fluorophenyl)-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-(4-fluorophenyl)-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-(4-fluorophenyl)-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide is CCN/C(=N\CCCN1CCCN(C)CC1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N-ethyl-4-(4-fluorophenyl)-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide?
The InChIKey is KHIHPSRMYAQSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37FN6/c1-3-24-22(25-10-4-12-27-13-5-11-26(2)14-15-27)29-18-16-28(17-19-29)21-8-6-20(23)7-9-21/h6-9H,3-5,10-19H2,1-2H3,(H,24,25).
What are the key properties of N-ethyl-4-(4-fluorophenyl)-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide?
N-ethyl-4-(4-fluorophenyl)-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide has a molecular weight of 404.58 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(4-fluorophenyl)-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111165309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).