N-ethyl-3-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide

C20H28N4O3 — CID 111399433

IUPACN-ethyl-3-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESCCNC(=O)c1cccc(CN/C(=N/C)NCCCOCc2ccco2)c1
InChIInChI=1S/C20H28N4O3/c1-3-22-19(25)17-8-4-7-16(13-17)14-24-20(21-2)23-10-6-11-26-15-18-9-5-12-27-18/h4-5,7-9,12-13H,3,6,10-11,14-15H2,1-2H3,(H,22,25)(H2,21,23,24)
InChIKeyYIJZJVSCPQMTRU-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.30
Rot. Bonds10

About N-ethyl-3-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide

N-ethyl-3-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (PubChem CID 111399433) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is N-ethyl-3-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-ethyl-3-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
PubChem CID111399433
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC NameN-ethyl-3-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESCCNC(=O)c1cccc(CN/C(=N/C)NCCCOCc2ccco2)c1
InChIInChI=1S/C20H28N4O3/c1-3-22-19(25)17-8-4-7-16(13-17)14-24-20(21-2)23-10-6-11-26-15-18-9-5-12-27-18/h4-5,7-9,12-13H,3,6,10-11,14-15H2,1-2H3,(H,22,25)(H2,21,23,24)
InChIKeyYIJZJVSCPQMTRU-UHFFFAOYSA-N
XLogP2.30
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.30
H-Bond Donors ≤ 53
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-ethyl-3-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111399432
N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111401135
N-[2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111398405
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111398525
3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111400036
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111399811
1-[(3-cyanophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111398760
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111399810
methyl 4-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111162239
4-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111398965
N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111647566
N-ethyl-3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111418140

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-ethyl-3-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (CID 111399433) is N-ethyl-3-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-ethyl-3-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-ethyl-3-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is CCNC(=O)c1cccc(CN/C(=N/C)NCCCOCc2ccco2)c1.
What is the InChIKey of N-ethyl-3-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The InChIKey is YIJZJVSCPQMTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-3-22-19(25)17-8-4-7-16(13-17)14-24-20(21-2)23-10-6-11-26-15-18-9-5-12-27-18/h4-5,7-9,12-13H,3,6,10-11,14-15H2,1-2H3,(H,22,25)(H2,21,23,24).
What are the key properties of N-ethyl-3-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
N-ethyl-3-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide has a molecular weight of 372.47 g/mol, XLogP of 2.30, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111399433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).