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

C22H34N4O3 — CID 111300705

IUPACN'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(COCC)cc1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C22H34N4O3/c1-3-23-22(24-16-18-7-9-19(10-8-18)17-28-4-2)26-13-11-25(12-14-26)21(27)20-6-5-15-29-20/h7-10,20H,3-6,11-17H2,1-2H3,(H,23,24)
InChIKeyHUGIZAOQVOEZDI-UHFFFAOYSA-N
MW402.54 g/mol
LogP2.01
Rot. Bonds7

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

N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111300705) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111300705
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC NameN'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(COCC)cc1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C22H34N4O3/c1-3-23-22(24-16-18-7-9-19(10-8-18)17-28-4-2)26-13-11-25(12-14-26)21(27)20-6-5-15-29-20/h7-10,20H,3-6,11-17H2,1-2H3,(H,23,24)
InChIKeyHUGIZAOQVOEZDI-UHFFFAOYSA-N
XLogP2.01
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.01
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'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301866
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301691
N-ethyl-4-(oxolane-2-carbonyl)-N'-(thiophen-3-ylmethyl)piperazine-1-carboximidamide
CID 111300697
N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302680
N-ethyl-4-(oxolane-2-carbonyl)-N'-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111300696
N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301006
N-ethyl-4-(oxolane-2-carbonyl)-N'-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111301120
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-ethyl-N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301015
N'-[(3-chlorophenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300851
N-ethyl-N'-[(1-methylpyrazol-4-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302407

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 111300705) is N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is CCN/C(=N\Cc1ccc(COCC)cc1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is HUGIZAOQVOEZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-3-23-22(24-16-18-7-9-19(10-8-18)17-28-4-2)26-13-11-25(12-14-26)21(27)20-6-5-15-29-20/h7-10,20H,3-6,11-17H2,1-2H3,(H,23,24).
What are the key properties of N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 402.54 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111300705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).