N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide

C21H30IN5O2 — CID 111346494

IUPACN'-[(4-cyanophenyl)methyl]-N-ethyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)N1CCC(C(=O)N2CCOCC2)CC1.I
InChIInChI=1S/C21H29N5O2.HI/c1-2-23-21(24-16-18-5-3-17(15-22)4-6-18)26-9-7-19(8-10-26)20(27)25-11-13-28-14-12-25;/h3-6,19H,2,7-14,16H2,1H3,(H,23,24);1H
InChIKeyCRSLLCKJFYDXCS-UHFFFAOYSA-N
MW511.41 g/mol
LogP2.21
Rot. Bonds4

About N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide

N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide (PubChem CID 111346494) has the molecular formula C21H30IN5O2 and a molecular weight of 511.41 g/mol. Its IUPAC name is N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(4-cyanophenyl)methyl]-N-ethyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide
PubChem CID111346494
Molecular FormulaC21H30IN5O2
Molecular Weight511.41 g/mol
Exact Mass511.14
IUPAC NameN'-[(4-cyanophenyl)methyl]-N-ethyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)N1CCC(C(=O)N2CCOCC2)CC1.I
InChIInChI=1S/C21H29N5O2.HI/c1-2-23-21(24-16-18-5-3-17(15-22)4-6-18)26-9-7-19(8-10-26)20(27)25-11-13-28-14-12-25;/h3-6,19H,2,7-14,16H2,1H3,(H,23,24);1H
InChIKeyCRSLLCKJFYDXCS-UHFFFAOYSA-N
XLogP2.21
TPSA80.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.41
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-cyanophenyl)methyl]-N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide;hydroiodide
CID 111367716
N-ethyl-4-(morpholine-4-carbonyl)-N'-[(3-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111346482
N-ethyl-4-(morpholine-4-carbonyl)-N'-(naphthalen-1-ylmethyl)piperidine-1-carboximidamide
CID 111346485
4-[[4-(morpholine-4-carbonyl)piperidin-1-yl]methyl]benzonitrile
CID 4531486
N'-[(4-cyanophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723386
N-ethyl-N'-(3-hydroxy-2-methylpropyl)-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide
CID 111346416
N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide
CID 109392432
methyl 1-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253346
N'-[2-(4-chlorophenoxy)propyl]-N-ethyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide
CID 111516542
N'-benzyl-N-[2-(furan-2-yl)ethyl]-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide
CID 111346360
N'-[(4-cyanophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205443
N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111242263

Frequently Asked Questions

What is the IUPAC name of N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide (CID 111346494) is N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(C#N)cc1)N1CCC(C(=O)N2CCOCC2)CC1.I.
What is the InChIKey of N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide?
The InChIKey is CRSLLCKJFYDXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2.HI/c1-2-23-21(24-16-18-5-3-17(15-22)4-6-18)26-9-7-19(8-10-26)20(27)25-11-13-28-14-12-25;/h3-6,19H,2,7-14,16H2,1H3,(H,23,24);1H.
What are the key properties of N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide?
N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 511.41 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111346494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).