N-phenyl-N'-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide

C22H30IN3O3 — CID 111033624

IUPACN-phenyl-N'-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
SMILESCOc1cc(C/N=C(\Nc2ccccc2)N2CCCCC2)cc(OC)c1OC.I
InChIInChI=1S/C22H29N3O3.HI/c1-26-19-14-17(15-20(27-2)21(19)28-3)16-23-22(25-12-8-5-9-13-25)24-18-10-6-4-7-11-18;/h4,6-7,10-11,14-15H,5,8-9,12-13,16H2,1-3H3,(H,23,24);1H
InChIKeyXASSOMRQVHMAAN-UHFFFAOYSA-N
MW511.40 g/mol
LogP4.78
Rot. Bonds6

About N-phenyl-N'-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide

N-phenyl-N'-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 111033624) has the molecular formula C22H30IN3O3 and a molecular weight of 511.40 g/mol. Its IUPAC name is N-phenyl-N'-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-phenyl-N'-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID111033624
Molecular FormulaC22H30IN3O3
Molecular Weight511.40 g/mol
Exact Mass511.13
IUPAC NameN-phenyl-N'-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
SMILESCOc1cc(C/N=C(\Nc2ccccc2)N2CCCCC2)cc(OC)c1OC.I
InChIInChI=1S/C22H29N3O3.HI/c1-26-19-14-17(15-20(27-2)21(19)28-3)16-23-22(25-12-8-5-9-13-25)24-18-10-6-4-7-11-18;/h4,6-7,10-11,14-15H,5,8-9,12-13,16H2,1-3H3,(H,23,24);1H
InChIKeyXASSOMRQVHMAAN-UHFFFAOYSA-N
XLogP4.78
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.40
LogP ≤ 54.78
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'-benzyl-N-phenylpyrrolidine-1-carboximidamide
CID 12889972
N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955991
2-[4-[[[anilino(piperidin-1-yl)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 111048138
N'-[[4-(methylsulfamoyl)phenyl]methyl]-N-phenylpiperidine-1-carboximidamide
CID 111046434
3-[[[anilino(piperidin-1-yl)methylidene]amino]methyl]-N-ethylbenzamide
CID 111071160
N-ethyl-4-(2-methoxyphenyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111133661
3-benzyl-N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111724939
N'-[(2,5-dimethylpyrazol-3-yl)methyl]-N-phenylpiperidine-1-carboximidamide
CID 120913464
N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-N-phenylpiperidine-1-carboximidamide
CID 111052747
N'-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N-phenylpiperidine-1-carboximidamide;hydroiodide
CID 119152005
N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947054
2-[[anilino(piperidin-1-yl)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111032085

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N'-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-phenyl-N'-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide (CID 111033624) is N-phenyl-N'-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-phenyl-N'-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-phenyl-N'-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide is COc1cc(C/N=C(\Nc2ccccc2)N2CCCCC2)cc(OC)c1OC.I.
What is the InChIKey of N-phenyl-N'-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is XASSOMRQVHMAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3.HI/c1-26-19-14-17(15-20(27-2)21(19)28-3)16-23-22(25-12-8-5-9-13-25)24-18-10-6-4-7-11-18;/h4,6-7,10-11,14-15H,5,8-9,12-13,16H2,1-3H3,(H,23,24);1H.
What are the key properties of N-phenyl-N'-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide?
N-phenyl-N'-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 511.40 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N'-[(3,4,5-trimethoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111033624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).