N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]-4-phenoxypiperidine-1-carboximidamide

C23H39N5O — CID 109426614

IUPACN-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]-4-phenoxypiperidine-1-carboximidamide
SMILESCCN/C(=N\CCCCN1CCN(C)CC1)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C23H39N5O/c1-3-24-23(25-13-7-8-14-27-19-17-26(2)18-20-27)28-15-11-22(12-16-28)29-21-9-5-4-6-10-21/h4-6,9-10,22H,3,7-8,11-20H2,1-2H3,(H,24,25)
InChIKeyPUPDXVWUPLVJGM-UHFFFAOYSA-N
MW401.60 g/mol
LogP2.52
Rot. Bonds8

About N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]-4-phenoxypiperidine-1-carboximidamide

N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]-4-phenoxypiperidine-1-carboximidamide (PubChem CID 109426614) has the molecular formula C23H39N5O and a molecular weight of 401.60 g/mol. Its IUPAC name is N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]-4-phenoxypiperidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]-4-phenoxypiperidine-1-carboximidamide
PubChem CID109426614
Molecular FormulaC23H39N5O
Molecular Weight401.60 g/mol
Exact Mass401.32
IUPAC NameN-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]-4-phenoxypiperidine-1-carboximidamide
SMILESCCN/C(=N\CCCCN1CCN(C)CC1)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C23H39N5O/c1-3-24-23(25-13-7-8-14-27-19-17-26(2)18-20-27)28-15-11-22(12-16-28)29-21-9-5-4-6-10-21/h4-6,9-10,22H,3,7-8,11-20H2,1-2H3,(H,24,25)
InChIKeyPUPDXVWUPLVJGM-UHFFFAOYSA-N
XLogP2.52
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 52.52
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-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426597
N-ethyl-N'-(4-morpholin-4-ylbutyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426217
N'-[7-(dimethylamino)heptyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427634
N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425791
N'-[3-(dimethylamino)propyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427920
N-ethyl-N'-(2-morpholin-4-ylethyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427606
N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427576
N'-(2-cyclopropylethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide
CID 109426874
4-ethoxy-N-ethyl-N'-[4-(4-phenylpiperazin-1-yl)butyl]piperidine-1-carboximidamide
CID 111959483
N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425771
N-ethyl-N'-(3-imidazol-1-ylpropyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426971
N-ethyl-N'-[3-(methanesulfonamido)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109428216

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]-4-phenoxypiperidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]-4-phenoxypiperidine-1-carboximidamide (CID 109426614) is N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]-4-phenoxypiperidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]-4-phenoxypiperidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]-4-phenoxypiperidine-1-carboximidamide is CCN/C(=N\CCCCN1CCN(C)CC1)N1CCC(Oc2ccccc2)CC1.
What is the InChIKey of N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]-4-phenoxypiperidine-1-carboximidamide?
The InChIKey is PUPDXVWUPLVJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O/c1-3-24-23(25-13-7-8-14-27-19-17-26(2)18-20-27)28-15-11-22(12-16-28)29-21-9-5-4-6-10-21/h4-6,9-10,22H,3,7-8,11-20H2,1-2H3,(H,24,25).
What are the key properties of N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]-4-phenoxypiperidine-1-carboximidamide?
N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]-4-phenoxypiperidine-1-carboximidamide has a molecular weight of 401.60 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]-4-phenoxypiperidine-1-carboximidamide is sourced from PubChem (CID 109426614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).