methyl 5-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]pentanoate

C18H32N4O4 — CID 111300333

IUPACmethyl 5-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]pentanoate
SMILESCCN/C(=N\CCCCC(=O)OC)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C18H32N4O4/c1-3-19-18(20-9-5-4-8-16(23)25-2)22-12-10-21(11-13-22)17(24)15-7-6-14-26-15/h15H,3-14H2,1-2H3,(H,19,20)
InChIKeyJZOANTWTOCGLEI-UHFFFAOYSA-N
MW368.48 g/mol
LogP0.62
Rot. Bonds7

About methyl 5-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]pentanoate

methyl 5-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]pentanoate (PubChem CID 111300333) has the molecular formula C18H32N4O4 and a molecular weight of 368.48 g/mol. Its IUPAC name is methyl 5-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]pentanoate
PubChem CID111300333
Molecular FormulaC18H32N4O4
Molecular Weight368.48 g/mol
Exact Mass368.24
IUPAC Namemethyl 5-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]pentanoate
SMILESCCN/C(=N\CCCCC(=O)OC)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C18H32N4O4/c1-3-19-18(20-9-5-4-8-16(23)25-2)22-12-10-21(11-13-22)17(24)15-7-6-14-26-15/h15H,3-14H2,1-2H3,(H,19,20)
InChIKeyJZOANTWTOCGLEI-UHFFFAOYSA-N
XLogP0.62
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-ethyl-4-(oxolane-2-carbonyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 111302220
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
tert-butyl N-[3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]propyl]carbamate;hydroiodide
CID 111302944
methyl 5-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]pentanoate
CID 111209842
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
N-ethyl-N'-[3-(3-methylpiperidin-1-yl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300729
N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111301646
N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300769
N'-(cyclobutylmethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119131773
N-ethyl-N'-(2-ethylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111984313

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]pentanoate?
The IUPAC name of methyl 5-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]pentanoate (CID 111300333) is methyl 5-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]pentanoate.
What is the SMILES notation for methyl 5-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]pentanoate?
The canonical SMILES for methyl 5-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]pentanoate is CCN/C(=N\CCCCC(=O)OC)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of methyl 5-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]pentanoate?
The InChIKey is JZOANTWTOCGLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O4/c1-3-19-18(20-9-5-4-8-16(23)25-2)22-12-10-21(11-13-22)17(24)15-7-6-14-26-15/h15H,3-14H2,1-2H3,(H,19,20).
What are the key properties of methyl 5-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]pentanoate?
methyl 5-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]pentanoate has a molecular weight of 368.48 g/mol, XLogP of 0.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]pentanoate is sourced from PubChem (CID 111300333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).