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

C21H32N4O3 — CID 111301809

IUPACN-ethyl-N'-[2-(3-methoxyphenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1cccc(OC)c1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C21H32N4O3/c1-3-22-21(23-10-9-17-6-4-7-18(16-17)27-2)25-13-11-24(12-14-25)20(26)19-8-5-15-28-19/h4,6-7,16,19H,3,5,8-15H2,1-2H3,(H,22,23)
InChIKeyUJQANZWGHPYVKT-UHFFFAOYSA-N
MW388.51 g/mol
LogP1.53
Rot. Bonds6

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

N-ethyl-N'-[2-(3-methoxyphenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111301809) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is N-ethyl-N'-[2-(3-methoxyphenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(3-methoxyphenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111301809
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC NameN-ethyl-N'-[2-(3-methoxyphenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1cccc(OC)c1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C21H32N4O3/c1-3-22-21(23-10-9-17-6-4-7-18(16-17)27-2)25-13-11-24(12-14-25)20(26)19-8-5-15-28-19/h4,6-7,16,19H,3,5,8-15H2,1-2H3,(H,22,23)
InChIKeyUJQANZWGHPYVKT-UHFFFAOYSA-N
XLogP1.53
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.53
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-ethyl-N'-[2-(3-fluorophenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301731
N-ethyl-N'-[2-(3-methylphenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300502
N-ethyl-N'-(2-naphthalen-2-ylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302007
N-ethyl-4-(oxolane-2-carbonyl)-N'-(2-pyridin-3-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111302930
N-ethyl-N'-[2-(3-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide
CID 110956806
N-ethyl-4-(oxolane-2-carbonyl)-N'-(3-phenoxypropyl)piperazine-1-carboximidamide;hydroiodide
CID 111300862
N'-[2-(3-chlorophenoxy)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301750
N-ethyl-4-(furan-2-carbonyl)-N'-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboximidamide
CID 111166181
N'-[(3-chlorophenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300851
N-ethyl-4-(oxolane-2-carbonyl)-N'-[3-(2-phenylethoxy)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111302340
N-[3-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111301724
N-ethyl-N'-[2-(3-methoxyphenyl)ethyl]-3-methylpiperidine-1-carboximidamide
CID 111143808

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(3-methoxyphenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(3-methoxyphenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 111301809) is N-ethyl-N'-[2-(3-methoxyphenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(3-methoxyphenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(3-methoxyphenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is CCN/C(=N\CCc1cccc(OC)c1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N-ethyl-N'-[2-(3-methoxyphenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is UJQANZWGHPYVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-3-22-21(23-10-9-17-6-4-7-18(16-17)27-2)25-13-11-24(12-14-25)20(26)19-8-5-15-28-19/h4,6-7,16,19H,3,5,8-15H2,1-2H3,(H,22,23).
What are the key properties of N-ethyl-N'-[2-(3-methoxyphenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N-ethyl-N'-[2-(3-methoxyphenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 388.51 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(3-methoxyphenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111301809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).