N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide

C18H30IN3O — CID 111144487

IUPACN-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(C)cc1)N1CCCC(C)C1.I
InChIInChI=1S/C18H29N3O.HI/c1-4-19-18(21-11-5-6-15(3)13-21)20-12-17(22)16-9-7-14(2)8-10-16;/h7-10,15,17,22H,4-6,11-13H2,1-3H3,(H,19,20);1H
InChIKeyACWPNLBXPQGISM-UHFFFAOYSA-N
MW431.36 g/mol
LogP3.34
Rot. Bonds4

About N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111144487) has the molecular formula C18H30IN3O and a molecular weight of 431.36 g/mol. Its IUPAC name is N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111144487
Molecular FormulaC18H30IN3O
Molecular Weight431.36 g/mol
Exact Mass431.14
IUPAC NameN-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(C)cc1)N1CCCC(C)C1.I
InChIInChI=1S/C18H29N3O.HI/c1-4-19-18(21-11-5-6-15(3)13-21)20-12-17(22)16-9-7-14(2)8-10-16;/h7-10,15,17,22H,4-6,11-13H2,1-3H3,(H,19,20);1H
InChIKeyACWPNLBXPQGISM-UHFFFAOYSA-N
XLogP3.34
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144799
N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-methylpiperidine-1-carboximidamide
CID 111144800
ethyl 1-[N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994435
N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111979740
3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]pyrrolidine-1-carboximidamide
CID 111996119
N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-phenoxypiperidine-1-carboximidamide
CID 109426164
ethyl 1-[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994437
N'-(cyclopropylmethyl)-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144379
N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144981
N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 111995949
N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111996050
N-ethyl-N'-[(4-fluorophenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144647

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide (CID 111144487) is N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(O)c1ccc(C)cc1)N1CCCC(C)C1.I.
What is the InChIKey of N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is ACWPNLBXPQGISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O.HI/c1-4-19-18(21-11-5-6-15(3)13-21)20-12-17(22)16-9-7-14(2)8-10-16;/h7-10,15,17,22H,4-6,11-13H2,1-3H3,(H,19,20);1H.
What are the key properties of N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 431.36 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111144487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).