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

C21H40N6O2 — CID 111302599

IUPACN-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(C)CN1CCN(C)CC1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C21H40N6O2/c1-4-22-21(23-16-18(2)17-25-9-7-24(3)8-10-25)27-13-11-26(12-14-27)20(28)19-6-5-15-29-19/h18-19H,4-17H2,1-3H3,(H,22,23)
InChIKeyZWESYIJVLKFQEH-UHFFFAOYSA-N
MW408.59 g/mol
LogP0.16
Rot. Bonds6

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

N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111302599) has the molecular formula C21H40N6O2 and a molecular weight of 408.59 g/mol. Its IUPAC name is N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111302599
Molecular FormulaC21H40N6O2
Molecular Weight408.59 g/mol
Exact Mass408.32
IUPAC NameN-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(C)CN1CCN(C)CC1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C21H40N6O2/c1-4-22-21(23-16-18(2)17-25-9-7-24(3)8-10-25)27-13-11-26(12-14-27)20(28)19-6-5-15-29-19/h18-19H,4-17H2,1-3H3,(H,22,23)
InChIKeyZWESYIJVLKFQEH-UHFFFAOYSA-N
XLogP0.16
TPSA63.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 50.16
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-ethyl-N'-(2-ethylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111984313
N-ethyl-N'-(2-ethylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111984312
N-ethyl-4-(oxolane-2-carbonyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 111302220
N'-(cyclobutylmethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119131773
N-ethyl-N'-(2-methyl-3-phenylmethoxypropyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300290
3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-2,2-dimethylpropanamide
CID 111301765
N-ethyl-N'-[(1-methylcyclopropyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119161331
[4-(3-amino-2-methylpropyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 43251966
N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111301646
N-ethyl-N'-[(2-methylcyclopropyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119131869
methyl 5-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]pentanoate
CID 111300333
4-acetyl-N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]piperazine-1-carboximidamide
CID 110963837

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 111302599) is N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is CCN/C(=N\CC(C)CN1CCN(C)CC1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is ZWESYIJVLKFQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N6O2/c1-4-22-21(23-16-18(2)17-25-9-7-24(3)8-10-25)27-13-11-26(12-14-27)20(28)19-6-5-15-29-19/h18-19H,4-17H2,1-3H3,(H,22,23).
What are the key properties of N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 408.59 g/mol, XLogP of 0.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111302599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).