N'-(3-anilinopropyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

C23H39IN4O2 — CID 109449568

IUPACN'-(3-anilinopropyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCNc1ccccc1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C23H38N4O2.HI/c1-2-24-23(26-15-8-14-25-20-9-4-3-5-10-20)27-16-12-21(13-17-27)29-19-22-11-6-7-18-28-22;/h3-5,9-10,21-22,25H,2,6-8,11-19H2,1H3,(H,24,26);1H
InChIKeyHFJMQQVEFXFRRY-UHFFFAOYSA-N
MW530.50 g/mol
LogP4.12
Rot. Bonds9

About N'-(3-anilinopropyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

N'-(3-anilinopropyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (PubChem CID 109449568) has the molecular formula C23H39IN4O2 and a molecular weight of 530.50 g/mol. Its IUPAC name is N'-(3-anilinopropyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-(3-anilinopropyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
PubChem CID109449568
Molecular FormulaC23H39IN4O2
Molecular Weight530.50 g/mol
Exact Mass530.21
IUPAC NameN'-(3-anilinopropyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCNc1ccccc1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C23H38N4O2.HI/c1-2-24-23(26-15-8-14-25-20-9-4-3-5-10-20)27-16-12-21(13-17-27)29-19-22-11-6-7-18-28-22;/h3-5,9-10,21-22,25H,2,6-8,11-19H2,1H3,(H,24,26);1H
InChIKeyHFJMQQVEFXFRRY-UHFFFAOYSA-N
XLogP4.12
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.50
LogP ≤ 54.12
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-(oxan-2-ylmethoxy)-N'-(4-phenylmethoxybutyl)piperidine-1-carboximidamide;hydroiodide
CID 109449094
N-ethyl-N'-[4-(N-methylanilino)butyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448692
N-ethyl-N'-[4-(N-methylanilino)butyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448693
N-ethyl-4-(oxan-2-ylmethoxy)-N'-[3-(1-phenylethoxy)propyl]piperidine-1-carboximidamide
CID 109449485
N'-(3-cyclopentyloxypropyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449097
N-[2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide
CID 109447570
N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109450300
N-ethyl-N'-(3-methylsulfanylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447554
N-ethyl-N'-[(2-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449500
N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109450352
N-ethyl-N'-(2-hydroxyethyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448641
N-ethyl-4-(oxan-2-ylmethoxy)-N'-(5,5,5-trifluoropentyl)piperidine-1-carboximidamide
CID 109447481

Frequently Asked Questions

What is the IUPAC name of N'-(3-anilinopropyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-(3-anilinopropyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (CID 109449568) is N'-(3-anilinopropyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-(3-anilinopropyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-(3-anilinopropyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCNc1ccccc1)N1CCC(OCC2CCCCO2)CC1.I.
What is the InChIKey of N'-(3-anilinopropyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The InChIKey is HFJMQQVEFXFRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O2.HI/c1-2-24-23(26-15-8-14-25-20-9-4-3-5-10-20)27-16-12-21(13-17-27)29-19-22-11-6-7-18-28-22;/h3-5,9-10,21-22,25H,2,6-8,11-19H2,1H3,(H,24,26);1H.
What are the key properties of N'-(3-anilinopropyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
N'-(3-anilinopropyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 530.50 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-anilinopropyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109449568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).