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

C21H30N4O2 — CID 111633411

IUPAC3-[2-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCCC/N=C(/NCCc1cccc(C(=O)NC)c1)NCCc1ccco1
InChIInChI=1S/C21H30N4O2/c1-3-4-12-23-21(25-14-11-19-9-6-15-27-19)24-13-10-17-7-5-8-18(16-17)20(26)22-2/h5-9,15-16H,3-4,10-14H2,1-2H3,(H,22,26)(H2,23,24,25)
InChIKeyHUQJUJHDVPABFO-UHFFFAOYSA-N
MW370.50 g/mol
LogP2.76
Rot. Bonds10

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

3-[2-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide (PubChem CID 111633411) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 3-[2-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
PubChem CID111633411
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name3-[2-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCCC/N=C(/NCCc1cccc(C(=O)NC)c1)NCCc1ccco1
InChIInChI=1S/C21H30N4O2/c1-3-4-12-23-21(25-14-11-19-9-6-15-27-19)24-13-10-17-7-5-8-18(16-17)20(26)22-2/h5-9,15-16H,3-4,10-14H2,1-2H3,(H,22,26)(H2,23,24,25)
InChIKeyHUQJUJHDVPABFO-UHFFFAOYSA-N
XLogP2.76
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-[2-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632567
3-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 110052222
3-[2-[[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632801
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-pentylguanidine
CID 111129563
N-methyl-3-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 111633886
3-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111817647
3-[2-[[N'-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631890
3-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111987974
1-[2-(furan-2-yl)ethyl]-3-pentyl-2-propylguanidine;hydroiodide
CID 111765966
3-[2-[[N-ethyl-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631761
3-[2-[[N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633206
3-[2-[[N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634617

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide (CID 111633411) is 3-[2-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide is CCCC/N=C(/NCCc1cccc(C(=O)NC)c1)NCCc1ccco1.
What is the InChIKey of 3-[2-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The InChIKey is HUQJUJHDVPABFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-3-4-12-23-21(25-14-11-19-9-6-15-27-19)24-13-10-17-7-5-8-18(16-17)20(26)22-2/h5-9,15-16H,3-4,10-14H2,1-2H3,(H,22,26)(H2,23,24,25).
What are the key properties of 3-[2-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
3-[2-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide has a molecular weight of 370.50 g/mol, XLogP of 2.76, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 111633411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).