N-ethyl-N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

C23H32N6O2 — CID 111301015

IUPACN-ethyl-N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(Cn2ccnc2)cc1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C23H32N6O2/c1-2-25-23(29-13-11-28(12-14-29)22(30)21-4-3-15-31-21)26-16-19-5-7-20(8-6-19)17-27-10-9-24-18-27/h5-10,18,21H,2-4,11-17H2,1H3,(H,25,26)
InChIKeyWVFYJDGGSKWSSA-UHFFFAOYSA-N
MW424.55 g/mol
LogP1.72
Rot. Bonds6

About N-ethyl-N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

N-ethyl-N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111301015) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is N-ethyl-N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111301015
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC NameN-ethyl-N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(Cn2ccnc2)cc1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C23H32N6O2/c1-2-25-23(29-13-11-28(12-14-29)22(30)21-4-3-15-31-21)26-16-19-5-7-20(8-6-19)17-27-10-9-24-18-27/h5-10,18,21H,2-4,11-17H2,1H3,(H,25,26)
InChIKeyWVFYJDGGSKWSSA-UHFFFAOYSA-N
XLogP1.72
TPSA74.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 51.72
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'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301691
N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300705
N-ethyl-N'-[(2-imidazol-1-ylphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301040
N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301006
N-[4-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111301702
N'-[(3-chlorophenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300851
N'-[[6-(diethylamino)-3-pyridinyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302650
N-ethyl-N'-[(1-methylpyrazol-4-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302407
N-ethyl-4-(oxolane-2-carbonyl)-N'-(thiophen-3-ylmethyl)piperazine-1-carboximidamide
CID 111300697
N-ethyl-4-(oxolane-2-carbonyl)-N'-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111301120
N-ethyl-N'-(naphthalen-2-ylmethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300694
ethyl 1-[N-ethyl-N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111154936

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 111301015) is N-ethyl-N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is CCN/C(=N\Cc1ccc(Cn2ccnc2)cc1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N-ethyl-N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is WVFYJDGGSKWSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2/c1-2-25-23(29-13-11-28(12-14-29)22(30)21-4-3-15-31-21)26-16-19-5-7-20(8-6-19)17-27-10-9-24-18-27/h5-10,18,21H,2-4,11-17H2,1H3,(H,25,26).
What are the key properties of N-ethyl-N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N-ethyl-N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 424.55 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111301015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).