N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(2-methoxyethyl)-3,5-dimethylpiperazine-1-carboximidamide

C21H38N4O3 — CID 110060790

IUPACN'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(2-methoxyethyl)-3,5-dimethylpiperazine-1-carboximidamide
SMILESCCOCCC/N=C(\NCCc1ccco1)N1CC(C)N(CCOC)C(C)C1
InChIInChI=1S/C21H38N4O3/c1-5-27-13-7-10-22-21(23-11-9-20-8-6-14-28-20)24-16-18(2)25(12-15-26-4)19(3)17-24/h6,8,14,18-19H,5,7,9-13,15-17H2,1-4H3,(H,22,23)
InChIKeyPSMSKWCPZGWHMV-UHFFFAOYSA-N
MW394.56 g/mol
LogP2.24
Rot. Bonds11

About N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(2-methoxyethyl)-3,5-dimethylpiperazine-1-carboximidamide

N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(2-methoxyethyl)-3,5-dimethylpiperazine-1-carboximidamide (PubChem CID 110060790) has the molecular formula C21H38N4O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(2-methoxyethyl)-3,5-dimethylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(2-methoxyethyl)-3,5-dimethylpiperazine-1-carboximidamide
PubChem CID110060790
Molecular FormulaC21H38N4O3
Molecular Weight394.56 g/mol
Exact Mass394.29
IUPAC NameN'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(2-methoxyethyl)-3,5-dimethylpiperazine-1-carboximidamide
SMILESCCOCCC/N=C(\NCCc1ccco1)N1CC(C)N(CCOC)C(C)C1
InChIInChI=1S/C21H38N4O3/c1-5-27-13-7-10-22-21(23-11-9-20-8-6-14-28-20)24-16-18(2)25(12-15-26-4)19(3)17-24/h6,8,14,18-19H,5,7,9-13,15-17H2,1-4H3,(H,22,23)
InChIKeyPSMSKWCPZGWHMV-UHFFFAOYSA-N
XLogP2.24
TPSA62.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 52.24
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-N'-[2-(furan-2-yl)ethyl]-4-(2-methoxyethyl)-3,5-dimethylpiperazine-1-carboximidamide;hydroiodide
CID 110060781
2-[4-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111412165
tert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730559
ethyl 1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155299
tert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730558
N'-(3-ethoxypropyl)-4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111166558
N-cyclopropyl-2-[4-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide
CID 111378968
N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 110057585
N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301967
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(4-methoxybutyl)guanidine;hydroiodide
CID 111355367
N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(1,2-oxazol-3-ylmethyl)piperazine-1-carboximidamide
CID 110057768
N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111419870

Frequently Asked Questions

What is the IUPAC name of N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(2-methoxyethyl)-3,5-dimethylpiperazine-1-carboximidamide?
The IUPAC name of N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(2-methoxyethyl)-3,5-dimethylpiperazine-1-carboximidamide (CID 110060790) is N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(2-methoxyethyl)-3,5-dimethylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(2-methoxyethyl)-3,5-dimethylpiperazine-1-carboximidamide?
The canonical SMILES for N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(2-methoxyethyl)-3,5-dimethylpiperazine-1-carboximidamide is CCOCCC/N=C(\NCCc1ccco1)N1CC(C)N(CCOC)C(C)C1.
What is the InChIKey of N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(2-methoxyethyl)-3,5-dimethylpiperazine-1-carboximidamide?
The InChIKey is PSMSKWCPZGWHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O3/c1-5-27-13-7-10-22-21(23-11-9-20-8-6-14-28-20)24-16-18(2)25(12-15-26-4)19(3)17-24/h6,8,14,18-19H,5,7,9-13,15-17H2,1-4H3,(H,22,23).
What are the key properties of N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(2-methoxyethyl)-3,5-dimethylpiperazine-1-carboximidamide?
N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(2-methoxyethyl)-3,5-dimethylpiperazine-1-carboximidamide has a molecular weight of 394.56 g/mol, XLogP of 2.24, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(2-methoxyethyl)-3,5-dimethylpiperazine-1-carboximidamide is sourced from PubChem (CID 110060790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).