N-ethyl-4-phenyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide

C23H33IN6 — CID 110960640

IUPACN-ethyl-4-phenyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCCC2)nc1)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C23H32N6.HI/c1-2-24-23(29-16-14-27(15-17-29)21-8-4-3-5-9-21)26-19-20-10-11-22(25-18-20)28-12-6-7-13-28;/h3-5,8-11,18H,2,6-7,12-17,19H2,1H3,(H,24,26);1H
InChIKeySZJWPVGYYKDTFE-UHFFFAOYSA-N
MW520.46 g/mol
LogP3.59
Rot. Bonds5

About N-ethyl-4-phenyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-phenyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 110960640) has the molecular formula C23H33IN6 and a molecular weight of 520.46 g/mol. Its IUPAC name is N-ethyl-4-phenyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-phenyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID110960640
Molecular FormulaC23H33IN6
Molecular Weight520.46 g/mol
Exact Mass520.18
IUPAC NameN-ethyl-4-phenyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCCC2)nc1)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C23H32N6.HI/c1-2-24-23(29-16-14-27(15-17-29)21-8-4-3-5-9-21)26-19-20-10-11-22(25-18-20)28-12-6-7-13-28;/h3-5,8-11,18H,2,6-7,12-17,19H2,1H3,(H,24,26);1H
InChIKeySZJWPVGYYKDTFE-UHFFFAOYSA-N
XLogP3.59
TPSA47.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.46
LogP ≤ 53.59
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-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-4-phenylpiperazine-1-carboximidamide
CID 110960785
N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955079
N-ethyl-4-(3-methoxyphenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111290858
N-ethyl-4-(2-hydroxyphenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111186250
N-ethyl-4-phenyl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962078
N-ethyl-4-(2-methoxyphenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111133857
4-benzyl-N-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110959548
N-ethyl-4-(2-fluorophenyl)-N'-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111148180
methyl 1-[N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254216
N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442785
N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221437
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110925737

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-phenyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-phenyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 110960640) is N-ethyl-4-phenyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-phenyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-phenyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(N2CCCC2)nc1)N1CCN(c2ccccc2)CC1.I.
What is the InChIKey of N-ethyl-4-phenyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is SZJWPVGYYKDTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6.HI/c1-2-24-23(29-16-14-27(15-17-29)21-8-4-3-5-9-21)26-19-20-10-11-22(25-18-20)28-12-6-7-13-28;/h3-5,8-11,18H,2,6-7,12-17,19H2,1H3,(H,24,26);1H.
What are the key properties of N-ethyl-4-phenyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?
N-ethyl-4-phenyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 520.46 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-phenyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110960640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).