2-[4-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide

C22H37N5O4 — CID 110053832

IUPAC2-[4-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1CCN(/C(=N/CC2CCCCO2)NCCc2ccco2)CC1
InChIInChI=1S/C22H37N5O4/c1-29-16-9-23-21(28)18-26-10-12-27(13-11-26)22(24-8-7-19-6-4-15-30-19)25-17-20-5-2-3-14-31-20/h4,6,15,20H,2-3,5,7-14,16-18H2,1H3,(H,23,28)(H,24,25)
InChIKeyUKEJELMWVLCHQC-UHFFFAOYSA-N
MW435.57 g/mol
LogP0.72
Rot. Bonds10

About 2-[4-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide

2-[4-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 110053832) has the molecular formula C22H37N5O4 and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-[4-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[4-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
PubChem CID110053832
Molecular FormulaC22H37N5O4
Molecular Weight435.57 g/mol
Exact Mass435.28
IUPAC Name2-[4-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1CCN(/C(=N/CC2CCCCO2)NCCc2ccco2)CC1
InChIInChI=1S/C22H37N5O4/c1-29-16-9-23-21(28)18-26-10-12-27(13-11-26)22(24-8-7-19-6-4-15-30-19)25-17-20-5-2-3-14-31-20/h4,6,15,20H,2-3,5,7-14,16-18H2,1H3,(H,23,28)(H,24,25)
InChIKeyUKEJELMWVLCHQC-UHFFFAOYSA-N
XLogP0.72
TPSA91.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[4-[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111659936
N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 110053684
ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 110053364
N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 110053877
ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111539216
2-[4-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111412165
2-[[[2-(furan-2-yl)ethylamino]-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 110053818
N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 110053521
N-[2-(furan-2-yl)ethyl]-4-(oxan-2-ylmethoxy)-N'-(oxolan-2-ylmethyl)piperidine-1-carboximidamide
CID 110057122
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111491741
N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 110056230
tert-butyl N-[1-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 110055412

Frequently Asked Questions

What is the IUPAC name of 2-[4-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[4-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide (CID 110053832) is 2-[4-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[4-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[4-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN1CCN(/C(=N/CC2CCCCO2)NCCc2ccco2)CC1.
What is the InChIKey of 2-[4-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is UKEJELMWVLCHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O4/c1-29-16-9-23-21(28)18-26-10-12-27(13-11-26)22(24-8-7-19-6-4-15-30-19)25-17-20-5-2-3-14-31-20/h4,6,15,20H,2-3,5,7-14,16-18H2,1H3,(H,23,28)(H,24,25).
What are the key properties of 2-[4-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
2-[4-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 435.57 g/mol, XLogP of 0.72, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 110053832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).