N'-[(3-chlorophenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

C19H27ClN4O2 — CID 111300851

IUPACN'-[(3-chlorophenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccc(Cl)c1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C19H27ClN4O2/c1-2-21-19(22-14-15-5-3-6-16(20)13-15)24-10-8-23(9-11-24)18(25)17-7-4-12-26-17/h3,5-6,13,17H,2,4,7-12,14H2,1H3,(H,21,22)
InChIKeyJGKOKDKWUULGLI-UHFFFAOYSA-N
MW378.90 g/mol
LogP2.13
Rot. Bonds4

About N'-[(3-chlorophenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

N'-[(3-chlorophenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111300851) has the molecular formula C19H27ClN4O2 and a molecular weight of 378.90 g/mol. Its IUPAC name is N'-[(3-chlorophenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(3-chlorophenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111300851
Molecular FormulaC19H27ClN4O2
Molecular Weight378.90 g/mol
Exact Mass378.18
IUPAC NameN'-[(3-chlorophenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccc(Cl)c1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C19H27ClN4O2/c1-2-21-19(22-14-15-5-3-6-16(20)13-15)24-10-8-23(9-11-24)18(25)17-7-4-12-26-17/h3,5-6,13,17H,2,4,7-12,14H2,1H3,(H,21,22)
InChIKeyJGKOKDKWUULGLI-UHFFFAOYSA-N
XLogP2.13
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethyl-N'-(naphthalen-2-ylmethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300694
N-[3-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111301417
N-[3-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111300792
N'-[2-(3-chlorophenoxy)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301750
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300772
N-ethyl-4-(oxolane-2-carbonyl)-N'-(thiophen-3-ylmethyl)piperazine-1-carboximidamide
CID 111300697
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301691
N-ethyl-N'-[2-(3-fluorophenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301731
N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301716
N-ethyl-4-(oxolane-2-carbonyl)-N'-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111300696
N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300705
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'-[(3-chlorophenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N'-[(3-chlorophenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 111300851) is N'-[(3-chlorophenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[(3-chlorophenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[(3-chlorophenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is CCN/C(=N\Cc1cccc(Cl)c1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N'-[(3-chlorophenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is JGKOKDKWUULGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN4O2/c1-2-21-19(22-14-15-5-3-6-16(20)13-15)24-10-8-23(9-11-24)18(25)17-7-4-12-26-17/h3,5-6,13,17H,2,4,7-12,14H2,1H3,(H,21,22).
What are the key properties of N'-[(3-chlorophenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N'-[(3-chlorophenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 378.90 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-chlorophenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111300851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).