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

C21H39N5O2 — CID 111300729

IUPACN-ethyl-N'-[3-(3-methylpiperidin-1-yl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCN1CCCC(C)C1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C21H39N5O2/c1-3-22-21(23-9-6-11-24-10-4-7-18(2)17-24)26-14-12-25(13-15-26)20(27)19-8-5-16-28-19/h18-19H,3-17H2,1-2H3,(H,22,23)
InChIKeyZRHZVFRSSKDQLY-UHFFFAOYSA-N
MW393.58 g/mol
LogP1.40
Rot. Bonds6

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

N-ethyl-N'-[3-(3-methylpiperidin-1-yl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111300729) has the molecular formula C21H39N5O2 and a molecular weight of 393.58 g/mol. Its IUPAC name is N-ethyl-N'-[3-(3-methylpiperidin-1-yl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(3-methylpiperidin-1-yl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111300729
Molecular FormulaC21H39N5O2
Molecular Weight393.58 g/mol
Exact Mass393.31
IUPAC NameN-ethyl-N'-[3-(3-methylpiperidin-1-yl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCN1CCCC(C)C1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C21H39N5O2/c1-3-22-21(23-9-6-11-24-10-4-7-18(2)17-24)26-14-12-25(13-15-26)20(27)19-8-5-16-28-19/h18-19H,3-17H2,1-2H3,(H,22,23)
InChIKeyZRHZVFRSSKDQLY-UHFFFAOYSA-N
XLogP1.40
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.58
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-N-ethyl-N'-[4-(3-methylpiperidin-1-yl)butyl]piperazine-1-carboximidamide
CID 110962687
N-ethyl-4-(oxolane-2-carbonyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 111302220
N-ethyl-N'-[4-(3-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955493
methyl 5-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]pentanoate
CID 111300333
4-acetyl-N-ethyl-N'-[2-(3-methylpiperidin-1-yl)ethyl]piperazine-1-carboximidamide
CID 110962569
N-ethyl-4-(oxolane-2-carbonyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide
CID 111300561
N'-(2-butoxyethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302935
N-ethyl-N'-[(3-methylcyclohexyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302687
N-ethyl-4-(oxolane-2-carbonyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111300710
N-ethyl-4-(oxolane-2-carbonyl)-N'-(3-phenoxypropyl)piperazine-1-carboximidamide;hydroiodide
CID 111300862
N-ethyl-N'-[3-(N-methylanilino)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300477
(3R)-N-ethyl-3-hydroxy-N'-[4-(3-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide
CID 111550834

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(3-methylpiperidin-1-yl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[3-(3-methylpiperidin-1-yl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 111300729) is N-ethyl-N'-[3-(3-methylpiperidin-1-yl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[3-(3-methylpiperidin-1-yl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[3-(3-methylpiperidin-1-yl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is CCN/C(=N\CCCN1CCCC(C)C1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N-ethyl-N'-[3-(3-methylpiperidin-1-yl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is ZRHZVFRSSKDQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O2/c1-3-22-21(23-9-6-11-24-10-4-7-18(2)17-24)26-14-12-25(13-15-26)20(27)19-8-5-16-28-19/h18-19H,3-17H2,1-2H3,(H,22,23).
What are the key properties of N-ethyl-N'-[3-(3-methylpiperidin-1-yl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N-ethyl-N'-[3-(3-methylpiperidin-1-yl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 393.58 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(3-methylpiperidin-1-yl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111300729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).