N-ethyl-4-pyridin-2-yl-N'-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide;hydroiodide

C21H32IN7 — CID 111219166

IUPACN-ethyl-4-pyridin-2-yl-N'-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCNc1ccccn1)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C21H31N7.HI/c1-2-22-21(26-14-8-7-12-24-19-9-3-5-11-23-19)28-17-15-27(16-18-28)20-10-4-6-13-25-20;/h3-6,9-11,13H,2,7-8,12,14-18H2,1H3,(H,22,26)(H,23,24);1H
InChIKeyUGJBTVFRQAXKKM-UHFFFAOYSA-N
MW509.44 g/mol
LogP3.07
Rot. Bonds8

About N-ethyl-4-pyridin-2-yl-N'-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-pyridin-2-yl-N'-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111219166) has the molecular formula C21H32IN7 and a molecular weight of 509.44 g/mol. Its IUPAC name is N-ethyl-4-pyridin-2-yl-N'-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-pyridin-2-yl-N'-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111219166
Molecular FormulaC21H32IN7
Molecular Weight509.44 g/mol
Exact Mass509.18
IUPAC NameN-ethyl-4-pyridin-2-yl-N'-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCNc1ccccn1)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C21H31N7.HI/c1-2-22-21(26-14-8-7-12-24-19-9-3-5-11-23-19)28-17-15-27(16-18-28)20-10-4-6-13-25-20;/h3-6,9-11,13H,2,7-8,12,14-18H2,1H3,(H,22,26)(H,23,24);1H
InChIKeyUGJBTVFRQAXKKM-UHFFFAOYSA-N
XLogP3.07
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.44
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethoxybutyl)-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219436
N-ethyl-N'-(2-pyrazol-1-ylethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221696
N-ethyl-N'-(3-phenoxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219550
N-ethyl-4-pyridin-2-yl-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
CID 111221185
N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947287
N-ethyl-3,3-dimethyl-N'-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111738921
methyl 1-[N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252134
N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219293
N-ethyl-N'-(2-methoxyethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219949
N-ethyl-4-pyridin-2-yl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide
CID 111983962
N-ethyl-N'-(2-phenoxyethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219578
N-ethyl-N'-(3-propan-2-yloxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220639

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-pyridin-2-yl-N'-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-pyridin-2-yl-N'-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide;hydroiodide (CID 111219166) is N-ethyl-4-pyridin-2-yl-N'-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-pyridin-2-yl-N'-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-pyridin-2-yl-N'-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCCNc1ccccn1)N1CCN(c2ccccn2)CC1.I.
What is the InChIKey of N-ethyl-4-pyridin-2-yl-N'-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is UGJBTVFRQAXKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7.HI/c1-2-22-21(26-14-8-7-12-24-19-9-3-5-11-23-19)28-17-15-27(16-18-28)20-10-4-6-13-25-20;/h3-6,9-11,13H,2,7-8,12,14-18H2,1H3,(H,22,26)(H,23,24);1H.
What are the key properties of N-ethyl-4-pyridin-2-yl-N'-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide;hydroiodide?
N-ethyl-4-pyridin-2-yl-N'-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 509.44 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-pyridin-2-yl-N'-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111219166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).