N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-methyl-3-propylpiperidine-1-carboximidamide

C21H32N6 — CID 109490954

IUPACN-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-methyl-3-propylpiperidine-1-carboximidamide
SMILESCCCC1(C)CCCN(/C(=N/Cc2ccnc(-n3ccnc3)c2)NCC)C1
InChIInChI=1S/C21H32N6/c1-4-8-21(3)9-6-12-26(16-21)20(23-5-2)25-15-18-7-10-24-19(14-18)27-13-11-22-17-27/h7,10-11,13-14,17H,4-6,8-9,12,15-16H2,1-3H3,(H,23,25)
InChIKeyQDVHCGVXASSQQT-UHFFFAOYSA-N
MW368.53 g/mol
LogP3.63
Rot. Bonds6

About N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-methyl-3-propylpiperidine-1-carboximidamide

N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-methyl-3-propylpiperidine-1-carboximidamide (PubChem CID 109490954) has the molecular formula C21H32N6 and a molecular weight of 368.53 g/mol. Its IUPAC name is N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-methyl-3-propylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-methyl-3-propylpiperidine-1-carboximidamide
PubChem CID109490954
Molecular FormulaC21H32N6
Molecular Weight368.53 g/mol
Exact Mass368.27
IUPAC NameN-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-methyl-3-propylpiperidine-1-carboximidamide
SMILESCCCC1(C)CCCN(/C(=N/Cc2ccnc(-n3ccnc3)c2)NCC)C1
InChIInChI=1S/C21H32N6/c1-4-8-21(3)9-6-12-26(16-21)20(23-5-2)25-15-18-7-10-24-19(14-18)27-13-11-22-17-27/h7,10-11,13-14,17H,4-6,8-9,12,15-16H2,1-3H3,(H,23,25)
InChIKeyQDVHCGVXASSQQT-UHFFFAOYSA-N
XLogP3.63
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 53.63
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'}

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Related Compounds

N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111723113
N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-N',3-dimethyl-3-propylpiperidine-1-carboximidamide;hydroiodide
CID 109490441
N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109428225
1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 109470851
N-ethyl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733497
N-ethyl-3-methyl-3-propyl-N'-(2-pyrazol-1-ylethyl)piperidine-1-carboximidamide
CID 109490782
N-ethyl-N',3-dimethyl-3-propylpiperidine-1-carboximidamide
CID 109490392
1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-(3-methylbutyl)guanidine
CID 110977717
1-ethyl-3-(2-ethylhexyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111127875
N',3-dimethyl-N-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-propylpiperidine-1-carboximidamide
CID 109490808
4-acetyl-N-ethyl-N'-[(6-imidazol-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 110963877
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111230685

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-methyl-3-propylpiperidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-methyl-3-propylpiperidine-1-carboximidamide (CID 109490954) is N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-methyl-3-propylpiperidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-methyl-3-propylpiperidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-methyl-3-propylpiperidine-1-carboximidamide is CCCC1(C)CCCN(/C(=N/Cc2ccnc(-n3ccnc3)c2)NCC)C1.
What is the InChIKey of N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-methyl-3-propylpiperidine-1-carboximidamide?
The InChIKey is QDVHCGVXASSQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6/c1-4-8-21(3)9-6-12-26(16-21)20(23-5-2)25-15-18-7-10-24-19(14-18)27-13-11-22-17-27/h7,10-11,13-14,17H,4-6,8-9,12,15-16H2,1-3H3,(H,23,25).
What are the key properties of N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-methyl-3-propylpiperidine-1-carboximidamide?
N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-methyl-3-propylpiperidine-1-carboximidamide has a molecular weight of 368.53 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-methyl-3-propylpiperidine-1-carboximidamide is sourced from PubChem (CID 109490954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).