N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]acetamide

C17H28N4O4 — CID 111645592

IUPACN-(furan-2-ylmethyl)-2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCCCOCC1CCOC1)NCC(=O)NCc1ccco1
InChIInChI=1S/C17H28N4O4/c1-18-17(19-6-3-7-23-12-14-5-9-24-13-14)21-11-16(22)20-10-15-4-2-8-25-15/h2,4,8,14H,3,5-7,9-13H2,1H3,(H,20,22)(H2,18,19,21)
InChIKeyNYSHDJBPAFZUQF-UHFFFAOYSA-N
MW352.44 g/mol
LogP0.50
Rot. Bonds10

About N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]acetamide

N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]acetamide (PubChem CID 111645592) has the molecular formula C17H28N4O4 and a molecular weight of 352.44 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]acetamide
PubChem CID111645592
Molecular FormulaC17H28N4O4
Molecular Weight352.44 g/mol
Exact Mass352.21
IUPAC NameN-(furan-2-ylmethyl)-2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCCCOCC1CCOC1)NCC(=O)NCc1ccco1
InChIInChI=1S/C17H28N4O4/c1-18-17(19-6-3-7-23-12-14-5-9-24-13-14)21-11-16(22)20-10-15-4-2-8-25-15/h2,4,8,14H,3,5-7,9-13H2,1H3,(H,20,22)(H2,18,19,21)
InChIKeyNYSHDJBPAFZUQF-UHFFFAOYSA-N
XLogP0.50
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 50.50
H-Bond Donors ≤ 53
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-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111647566
2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111646194
2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111646193
N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111647094
2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645104
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647514
2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]acetamide
CID 111647066
1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647240
1-(3-methoxypropyl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647528
N-[3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111647918
1-ethyl-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645237
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111646248

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]acetamide (CID 111645592) is N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]acetamide is C/N=C(\NCCCOCC1CCOC1)NCC(=O)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]acetamide?
The InChIKey is NYSHDJBPAFZUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O4/c1-18-17(19-6-3-7-23-12-14-5-9-24-13-14)21-11-16(22)20-10-15-4-2-8-25-15/h2,4,8,14H,3,5-7,9-13H2,1H3,(H,20,22)(H2,18,19,21).
What are the key properties of N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]acetamide?
N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]acetamide has a molecular weight of 352.44 g/mol, XLogP of 0.50, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111645592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).