3-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide

C23H32N4O3 — CID 110052222

IUPAC3-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CCN/C(=N/CC2CCCCO2)NCCc2ccco2)c1
InChIInChI=1S/C23H32N4O3/c1-24-22(28)19-7-4-6-18(16-19)10-12-25-23(26-13-11-20-9-5-15-29-20)27-17-21-8-2-3-14-30-21/h4-7,9,15-16,21H,2-3,8,10-14,17H2,1H3,(H,24,28)(H2,25,26,27)
InChIKeyYMVHQTVXWBWZIA-UHFFFAOYSA-N
MW412.53 g/mol
LogP2.53
Rot. Bonds9

About 3-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide

3-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide (PubChem CID 110052222) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 3-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide
PubChem CID110052222
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name3-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CCN/C(=N/CC2CCCCO2)NCCc2ccco2)c1
InChIInChI=1S/C23H32N4O3/c1-24-22(28)19-7-4-6-18(16-19)10-12-25-23(26-13-11-20-9-5-15-29-20)27-17-21-8-2-3-14-30-21/h4-7,9,15-16,21H,2-3,8,10-14,17H2,1H3,(H,24,28)(H2,25,26,27)
InChIKeyYMVHQTVXWBWZIA-UHFFFAOYSA-N
XLogP2.53
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111751463
1-[2-(3-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111651664
3-[2-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633411
N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 110052215
1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651671
3-[2-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632567
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111491741
1-cyclopentyl-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 111842135
1-[2-(furan-2-yl)ethyl]-3-(3-methoxypropyl)-2-(oxolan-2-ylmethyl)guanidine
CID 111494562
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide
CID 111355047
1-[2-(furan-2-yl)ethyl]-3-(6-hydroxyhexyl)-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110050991
N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111651711

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide (CID 110052222) is 3-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide is CNC(=O)c1cccc(CCN/C(=N/CC2CCCCO2)NCCc2ccco2)c1.
What is the InChIKey of 3-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The InChIKey is YMVHQTVXWBWZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-24-22(28)19-7-4-6-18(16-19)10-12-25-23(26-13-11-20-9-5-15-29-20)27-17-21-8-2-3-14-30-21/h4-7,9,15-16,21H,2-3,8,10-14,17H2,1H3,(H,24,28)(H2,25,26,27).
What are the key properties of 3-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide?
3-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide has a molecular weight of 412.53 g/mol, XLogP of 2.53, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 110052222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).