N-ethyl-N'-[(2-imidazol-1-ylphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

C22H31IN6O2 — CID 111301040

IUPACN-ethyl-N'-[(2-imidazol-1-ylphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1-n1ccnc1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C22H30N6O2.HI/c1-2-24-22(25-16-18-6-3-4-7-19(18)28-10-9-23-17-28)27-13-11-26(12-14-27)21(29)20-8-5-15-30-20;/h3-4,6-7,9-10,17,20H,2,5,8,11-16H2,1H3,(H,24,25);1H
InChIKeyKLYFDPJMBMWKMB-UHFFFAOYSA-N
MW538.43 g/mol
LogP2.28
Rot. Bonds5

About N-ethyl-N'-[(2-imidazol-1-ylphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[(2-imidazol-1-ylphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111301040) has the molecular formula C22H31IN6O2 and a molecular weight of 538.43 g/mol. Its IUPAC name is N-ethyl-N'-[(2-imidazol-1-ylphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(2-imidazol-1-ylphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111301040
Molecular FormulaC22H31IN6O2
Molecular Weight538.43 g/mol
Exact Mass538.16
IUPAC NameN-ethyl-N'-[(2-imidazol-1-ylphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1-n1ccnc1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C22H30N6O2.HI/c1-2-24-22(25-16-18-6-3-4-7-19(18)28-10-9-23-17-28)27-13-11-26(12-14-27)21(29)20-8-5-15-30-20;/h3-4,6-7,9-10,17,20H,2,5,8,11-16H2,1H3,(H,24,25);1H
InChIKeyKLYFDPJMBMWKMB-UHFFFAOYSA-N
XLogP2.28
TPSA74.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.43
LogP ≤ 52.28
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-[(2-methoxyphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301252
N-ethyl-N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301015
N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301866
N-ethyl-N'-[(2-imidazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144107
N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301837
N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302064
N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301280
N-ethyl-4-(oxolane-2-carbonyl)-N'-(2-pyridin-3-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111302930
N'-(1,3-benzodioxol-4-ylmethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119131964
N-[4-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111301702
N-ethyl-N'-(naphthalen-2-ylmethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300694
N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300277

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(2-imidazol-1-ylphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(2-imidazol-1-ylphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111301040) is N-ethyl-N'-[(2-imidazol-1-ylphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(2-imidazol-1-ylphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(2-imidazol-1-ylphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccccc1-n1ccnc1)N1CCN(C(=O)C2CCCO2)CC1.I.
What is the InChIKey of N-ethyl-N'-[(2-imidazol-1-ylphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is KLYFDPJMBMWKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2.HI/c1-2-24-22(25-16-18-6-3-4-7-19(18)28-10-9-23-17-28)27-13-11-26(12-14-27)21(29)20-8-5-15-30-20;/h3-4,6-7,9-10,17,20H,2,5,8,11-16H2,1H3,(H,24,25);1H.
What are the key properties of N-ethyl-N'-[(2-imidazol-1-ylphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(2-imidazol-1-ylphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 538.43 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(2-imidazol-1-ylphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111301040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).