N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]benzamide

C20H28N4O3 — CID 111672794

IUPACN-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]benzamide
SMILESCCN/C(=N\CC(C)(O)c1ccco1)NCCCNC(=O)c1ccccc1
InChIInChI=1S/C20H28N4O3/c1-3-21-19(24-15-20(2,26)17-11-7-14-27-17)23-13-8-12-22-18(25)16-9-5-4-6-10-16/h4-7,9-11,14,26H,3,8,12-13,15H2,1-2H3,(H,22,25)(H2,21,23,24)
InChIKeyHDZVMJIWEJSOSR-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.86
Rot. Bonds9

About N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]benzamide

N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]benzamide (PubChem CID 111672794) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]benzamide.

Molecular Properties

Compound NameN-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]benzamide
PubChem CID111672794
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC NameN-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]benzamide
SMILESCCN/C(=N\CC(C)(O)c1ccco1)NCCCNC(=O)c1ccccc1
InChIInChI=1S/C20H28N4O3/c1-3-21-19(24-15-20(2,26)17-11-7-14-27-17)23-13-8-12-22-18(25)16-9-5-4-6-10-16/h4-7,9-11,14,26H,3,8,12-13,15H2,1-2H3,(H,22,25)(H2,21,23,24)
InChIKeyHDZVMJIWEJSOSR-UHFFFAOYSA-N
XLogP1.86
TPSA98.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111671916
tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111672701
N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111672329
N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111672726
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-hexylguanidine
CID 111511216
N-[2-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide
CID 109417678
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-propylguanidine
CID 111512874
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111519257
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-methylsulfonylpropyl)guanidine
CID 111671498
methyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate
CID 111671924
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111671632
methyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111671923

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]benzamide?
The IUPAC name of N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]benzamide (CID 111672794) is N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]benzamide.
What is the SMILES notation for N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]benzamide?
The canonical SMILES for N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]benzamide is CCN/C(=N\CC(C)(O)c1ccco1)NCCCNC(=O)c1ccccc1.
What is the InChIKey of N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]benzamide?
The InChIKey is HDZVMJIWEJSOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-3-21-19(24-15-20(2,26)17-11-7-14-27-17)23-13-8-12-22-18(25)16-9-5-4-6-10-16/h4-7,9-11,14,26H,3,8,12-13,15H2,1-2H3,(H,22,25)(H2,21,23,24).
What are the key properties of N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]benzamide?
N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]benzamide has a molecular weight of 372.47 g/mol, XLogP of 1.86, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]benzamide is sourced from PubChem (CID 111672794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).