N-ethyl-4-pyridin-2-yl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide

C22H31N7 — CID 111220147

IUPACN-ethyl-4-pyridin-2-yl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccnc(N2CCCC2)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H31N7/c1-2-23-22(29-15-13-28(14-16-29)20-7-3-4-9-24-20)26-18-19-8-10-25-21(17-19)27-11-5-6-12-27/h3-4,7-10,17H,2,5-6,11-16,18H2,1H3,(H,23,26)
InChIKeyBUDXDUZRKHASCO-UHFFFAOYSA-N
MW393.54 g/mol
LogP2.36
Rot. Bonds5

About N-ethyl-4-pyridin-2-yl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide

N-ethyl-4-pyridin-2-yl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide (PubChem CID 111220147) has the molecular formula C22H31N7 and a molecular weight of 393.54 g/mol. Its IUPAC name is N-ethyl-4-pyridin-2-yl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-pyridin-2-yl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
PubChem CID111220147
Molecular FormulaC22H31N7
Molecular Weight393.54 g/mol
Exact Mass393.26
IUPAC NameN-ethyl-4-pyridin-2-yl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccnc(N2CCCC2)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H31N7/c1-2-23-22(29-15-13-28(14-16-29)20-7-3-4-9-24-20)26-18-19-8-10-25-21(17-19)27-11-5-6-12-27/h3-4,7-10,17H,2,5-6,11-16,18H2,1H3,(H,23,26)
InChIKeyBUDXDUZRKHASCO-UHFFFAOYSA-N
XLogP2.36
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 52.36
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'}

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Related Compounds

N-ethyl-N'-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221136
N-ethyl-4-phenyl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962078
N-ethyl-N'-[(3-hydroxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220797
N-ethyl-4-(3-methoxyphenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111290549
N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219239
N-ethyl-3,5-dimethyl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperidine-1-carboximidamide
CID 111154175
N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111220476
N'-methyl-4-pyridin-2-yl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111221689
N-ethyl-N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 110955704
N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221687
N-ethyl-4-pyridin-2-yl-N'-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111219193
N-ethyl-4-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide
CID 111221135

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-pyridin-2-yl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-pyridin-2-yl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide (CID 111220147) is N-ethyl-4-pyridin-2-yl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-pyridin-2-yl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-pyridin-2-yl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide is CCN/C(=N\Cc1ccnc(N2CCCC2)c1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N-ethyl-4-pyridin-2-yl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide?
The InChIKey is BUDXDUZRKHASCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7/c1-2-23-22(29-15-13-28(14-16-29)20-7-3-4-9-24-20)26-18-19-8-10-25-21(17-19)27-11-5-6-12-27/h3-4,7-10,17H,2,5-6,11-16,18H2,1H3,(H,23,26).
What are the key properties of N-ethyl-4-pyridin-2-yl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide?
N-ethyl-4-pyridin-2-yl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide has a molecular weight of 393.54 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-pyridin-2-yl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111220147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).