N'-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-methylpiperidine-1-carboximidamide;hydroiodide

C21H35IN4O3 — CID 110919679

IUPACN'-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCOc1ccc(C(C/N=C(\N)N2CCC(C)CC2)N2CCOCC2)cc1OC.I
InChIInChI=1S/C21H34N4O3.HI/c1-16-6-8-25(9-7-16)21(22)23-15-18(24-10-12-28-13-11-24)17-4-5-19(26-2)20(14-17)27-3;/h4-5,14,16,18H,6-13,15H2,1-3H3,(H2,22,23);1H
InChIKeyLBNULSABFIQDHG-UHFFFAOYSA-N
MW518.44 g/mol
LogP2.74
Rot. Bonds6

About N'-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-methylpiperidine-1-carboximidamide;hydroiodide

N'-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-methylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 110919679) has the molecular formula C21H35IN4O3 and a molecular weight of 518.44 g/mol. Its IUPAC name is N'-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-methylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
PubChem CID110919679
Molecular FormulaC21H35IN4O3
Molecular Weight518.44 g/mol
Exact Mass518.18
IUPAC NameN'-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCOc1ccc(C(C/N=C(\N)N2CCC(C)CC2)N2CCOCC2)cc1OC.I
InChIInChI=1S/C21H34N4O3.HI/c1-16-6-8-25(9-7-16)21(22)23-15-18(24-10-12-28-13-11-24)17-4-5-19(26-2)20(14-17)27-3;/h4-5,14,16,18H,6-13,15H2,1-3H3,(H2,22,23);1H
InChIKeyLBNULSABFIQDHG-UHFFFAOYSA-N
XLogP2.74
TPSA72.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.44
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-methylpiperidine-1-carboximidamide
CID 110919680
N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111211600
1-cyclopropyl-2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-methylguanidine
CID 110029472
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 110914487
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-phenylguanidine;hydroiodide
CID 110925124
4-methyl-N'-(2-morpholin-4-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 110919840
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-(3,5-dimethylphenyl)guanidine
CID 111028252
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190377
3-methyl-N'-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]piperidine-1-carboximidamide;hydroiodide
CID 111074772
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111028270
3-methyl-N'-(2-morpholin-4-yl-2-phenylethyl)piperidine-1-carboximidamide;hydroiodide
CID 111060872
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-propan-2-ylguanidine
CID 111124419

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-methylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-methylpiperidine-1-carboximidamide;hydroiodide (CID 110919679) is N'-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-methylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-methylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-methylpiperidine-1-carboximidamide;hydroiodide is COc1ccc(C(C/N=C(\N)N2CCC(C)CC2)N2CCOCC2)cc1OC.I.
What is the InChIKey of N'-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-methylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is LBNULSABFIQDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3.HI/c1-16-6-8-25(9-7-16)21(22)23-15-18(24-10-12-28-13-11-24)17-4-5-19(26-2)20(14-17)27-3;/h4-5,14,16,18H,6-13,15H2,1-3H3,(H2,22,23);1H.
What are the key properties of N'-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-methylpiperidine-1-carboximidamide;hydroiodide?
N'-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-methylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 518.44 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-methylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110919679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).