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

C23H37N5O2 — CID 111301643

IUPACN-[2-(diethylamino)-2-phenylethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN(CC)C(CN/C(=N\C)N1CCN(C(=O)C2CCCO2)CC1)c1ccccc1
InChIInChI=1S/C23H37N5O2/c1-4-26(5-2)20(19-10-7-6-8-11-19)18-25-23(24-3)28-15-13-27(14-16-28)22(29)21-12-9-17-30-21/h6-8,10-11,20-21H,4-5,9,12-18H2,1-3H3,(H,24,25)
InChIKeyOPSPTKKTTDAIAG-UHFFFAOYSA-N
MW415.58 g/mol
LogP1.97
Rot. Bonds7

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

N-[2-(diethylamino)-2-phenylethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111301643) has the molecular formula C23H37N5O2 and a molecular weight of 415.58 g/mol. Its IUPAC name is N-[2-(diethylamino)-2-phenylethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(diethylamino)-2-phenylethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111301643
Molecular FormulaC23H37N5O2
Molecular Weight415.58 g/mol
Exact Mass415.29
IUPAC NameN-[2-(diethylamino)-2-phenylethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN(CC)C(CN/C(=N\C)N1CCN(C(=O)C2CCCO2)CC1)c1ccccc1
InChIInChI=1S/C23H37N5O2/c1-4-26(5-2)20(19-10-7-6-8-11-19)18-25-23(24-3)28-15-13-27(14-16-28)22(29)21-12-9-17-30-21/h6-8,10-11,20-21H,4-5,9,12-18H2,1-3H3,(H,24,25)
InChIKeyOPSPTKKTTDAIAG-UHFFFAOYSA-N
XLogP1.97
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 51.97
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'-methyl-N-(3-methyl-2-phenylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300971
N'-methyl-4-(oxolane-2-carbonyl)-N-(3-phenylbutyl)piperazine-1-carboximidamide;hydroiodide
CID 111302152
4-(oxolane-2-carbonyl)-N-(2-phenylbutyl)piperazine-1-carboxamide
CID 86914075
N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302397
N'-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300260
N'-methyl-4-(oxolane-2-carbonyl)-N-[(1-phenylcyclopropyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111301756
N'-methyl-4-(oxolane-2-carbonyl)-N-propylpiperazine-1-carboximidamide
CID 111301255
N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300980
2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111301601
N-[(2-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302794
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300265
N'-methyl-N-[2-methyl-2-(2-methylphenyl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302159

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)-2-phenylethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N-[2-(diethylamino)-2-phenylethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 111301643) is N-[2-(diethylamino)-2-phenylethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[2-(diethylamino)-2-phenylethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N-[2-(diethylamino)-2-phenylethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is CCN(CC)C(CN/C(=N\C)N1CCN(C(=O)C2CCCO2)CC1)c1ccccc1.
What is the InChIKey of N-[2-(diethylamino)-2-phenylethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is OPSPTKKTTDAIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O2/c1-4-26(5-2)20(19-10-7-6-8-11-19)18-25-23(24-3)28-15-13-27(14-16-28)22(29)21-12-9-17-30-21/h6-8,10-11,20-21H,4-5,9,12-18H2,1-3H3,(H,24,25).
What are the key properties of N-[2-(diethylamino)-2-phenylethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N-[2-(diethylamino)-2-phenylethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 415.58 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)-2-phenylethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111301643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).