4-ethoxy-N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide

C23H39IN4O — CID 111960418

IUPAC4-ethoxy-N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)N1CCC(OCC)CC1.I
InChIInChI=1S/C23H38N4O.HI/c1-3-24-23(27-16-12-22(13-17-27)28-4-2)25-18-20-8-10-21(11-9-20)19-26-14-6-5-7-15-26;/h8-11,22H,3-7,12-19H2,1-2H3,(H,24,25);1H
InChIKeyPTMFZMPTSZYESN-UHFFFAOYSA-N
MW514.50 g/mol
LogP4.26
Rot. Bonds7

About 4-ethoxy-N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide

4-ethoxy-N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 111960418) has the molecular formula C23H39IN4O and a molecular weight of 514.50 g/mol. Its IUPAC name is 4-ethoxy-N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-ethoxy-N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID111960418
Molecular FormulaC23H39IN4O
Molecular Weight514.50 g/mol
Exact Mass514.22
IUPAC Name4-ethoxy-N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)N1CCC(OCC)CC1.I
InChIInChI=1S/C23H38N4O.HI/c1-3-24-23(27-16-12-22(13-17-27)28-4-2)25-18-20-8-10-21(11-9-20)19-26-14-6-5-7-15-26;/h8-11,22H,3-7,12-19H2,1-2H3,(H,24,25);1H
InChIKeyPTMFZMPTSZYESN-UHFFFAOYSA-N
XLogP4.26
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.50
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959786
(3R)-N'-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111551446
4-acetyl-N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963798
4-ethoxy-N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide
CID 111960507
4-ethoxy-N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959876
N'-[(3-bromophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959518
4-ethoxy-N'-[(3-ethoxyphenyl)methyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111958734
N-butyl-4-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]benzamide
CID 111959557
ethyl 1-[N-ethyl-N'-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156611
N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959144
4-ethoxy-N-ethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 111958932
N'-[(3-cyanophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959458

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-ethoxy-N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide (CID 111960418) is 4-ethoxy-N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-ethoxy-N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-ethoxy-N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)N1CCC(OCC)CC1.I.
What is the InChIKey of 4-ethoxy-N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is PTMFZMPTSZYESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O.HI/c1-3-24-23(27-16-12-22(13-17-27)28-4-2)25-18-20-8-10-21(11-9-20)19-26-14-6-5-7-15-26;/h8-11,22H,3-7,12-19H2,1-2H3,(H,24,25);1H.
What are the key properties of 4-ethoxy-N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
4-ethoxy-N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 514.50 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111960418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).