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

C20H28N4O4 — CID 111672726

IUPACN-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
SMILESCCN/C(=N\CC(C)(O)c1ccco1)NCCNC(=O)c1cccc(OC)c1
InChIInChI=1S/C20H28N4O4/c1-4-21-19(24-14-20(2,26)17-9-6-12-28-17)23-11-10-22-18(25)15-7-5-8-16(13-15)27-3/h5-9,12-13,26H,4,10-11,14H2,1-3H3,(H,22,25)(H2,21,23,24)
InChIKeyCEMPLLGNUSRCNG-UHFFFAOYSA-N
MW388.47 g/mol
LogP1.48
Rot. Bonds9

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

N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide (PubChem CID 111672726) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
PubChem CID111672726
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC NameN-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
SMILESCCN/C(=N\CC(C)(O)c1ccco1)NCCNC(=O)c1cccc(OC)c1
InChIInChI=1S/C20H28N4O4/c1-4-21-19(24-14-20(2,26)17-9-6-12-28-17)23-11-10-22-18(25)15-7-5-8-16(13-15)27-3/h5-9,12-13,26H,4,10-11,14H2,1-3H3,(H,22,25)(H2,21,23,24)
InChIKeyCEMPLLGNUSRCNG-UHFFFAOYSA-N
XLogP1.48
TPSA108.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 51.48
H-Bond Donors ≤ 54
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-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111671916
N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]benzamide
CID 111672794
N-[2-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111661983
N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111672329
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(4-methoxyphenoxy)propyl]guanidine
CID 111672052
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111672364
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
N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111250826
1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111672753
methyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate
CID 111671924
methyl 4-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111672333

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide (CID 111672726) is N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide is CCN/C(=N\CC(C)(O)c1ccco1)NCCNC(=O)c1cccc(OC)c1.
What is the InChIKey of N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide?
The InChIKey is CEMPLLGNUSRCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-4-21-19(24-14-20(2,26)17-9-6-12-28-17)23-11-10-22-18(25)15-7-5-8-16(13-15)27-3/h5-9,12-13,26H,4,10-11,14H2,1-3H3,(H,22,25)(H2,21,23,24).
What are the key properties of N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide?
N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide has a molecular weight of 388.47 g/mol, XLogP of 1.48, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide is sourced from PubChem (CID 111672726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).