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

C24H39N5O3 — CID 111302397

IUPACN-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN(CC)CCOc1ccccc1CN/C(=N\C)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C24H39N5O3/c1-4-27(5-2)16-18-32-21-10-7-6-9-20(21)19-26-24(25-3)29-14-12-28(13-15-29)23(30)22-11-8-17-31-22/h6-7,9-10,22H,4-5,8,11-19H2,1-3H3,(H,25,26)
InChIKeyMAUZPIJBNGVJKQ-UHFFFAOYSA-N
MW445.61 g/mol
LogP1.81
Rot. Bonds9

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

N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111302397) has the molecular formula C24H39N5O3 and a molecular weight of 445.61 g/mol. Its IUPAC name is N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111302397
Molecular FormulaC24H39N5O3
Molecular Weight445.61 g/mol
Exact Mass445.31
IUPAC NameN-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN(CC)CCOc1ccccc1CN/C(=N\C)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C24H39N5O3/c1-4-27(5-2)16-18-32-21-10-7-6-9-20(21)19-26-24(25-3)29-14-12-28(13-15-29)23(30)22-11-8-17-31-22/h6-7,9-10,22H,4-5,8,11-19H2,1-3H3,(H,25,26)
InChIKeyMAUZPIJBNGVJKQ-UHFFFAOYSA-N
XLogP1.81
TPSA69.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 51.81
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'-methyl-4-(oxolane-2-carbonyl)-N-[[2-(propoxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111302312
N-[(2-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302794
N-(1,3-benzodioxol-4-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119131940
N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727932
N-[2-(diethylamino)-2-phenylethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301643
N-(furan-2-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300836
N-[(4-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300430
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300265
N-[(2,4-dimethylphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301124
N-[(4-methoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301611
N'-methyl-4-(oxolane-2-carbonyl)-N-[[3-(phenoxymethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111302941
N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302215

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 111302397) is N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is CCN(CC)CCOc1ccccc1CN/C(=N\C)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is MAUZPIJBNGVJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O3/c1-4-27(5-2)16-18-32-21-10-7-6-9-20(21)19-26-24(25-3)29-14-12-28(13-15-29)23(30)22-11-8-17-31-22/h6-7,9-10,22H,4-5,8,11-19H2,1-3H3,(H,25,26).
What are the key properties of N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 445.61 g/mol, XLogP of 1.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111302397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).