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

C18H24N4O3 — CID 111398965

IUPAC4-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCCCOCc1ccco1)NCc1ccc(C(N)=O)cc1
InChIInChI=1S/C18H24N4O3/c1-20-18(21-9-3-10-24-13-16-4-2-11-25-16)22-12-14-5-7-15(8-6-14)17(19)23/h2,4-8,11H,3,9-10,12-13H2,1H3,(H2,19,23)(H2,20,21,22)
InChIKeyUGXHIUQVTLRHOU-UHFFFAOYSA-N
MW344.42 g/mol
LogP1.65
Rot. Bonds9

About 4-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide

4-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (PubChem CID 111398965) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 4-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
PubChem CID111398965
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name4-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCCCOCc1ccco1)NCc1ccc(C(N)=O)cc1
InChIInChI=1S/C18H24N4O3/c1-20-18(21-9-3-10-24-13-16-4-2-11-25-16)22-12-14-5-7-15(8-6-14)17(19)23/h2,4-8,11H,3,9-10,12-13H2,1H3,(H2,19,23)(H2,20,21,22)
InChIKeyUGXHIUQVTLRHOU-UHFFFAOYSA-N
XLogP1.65
TPSA101.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.65
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

methyl 4-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111162239
5-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111908702
4-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111239171
N-ethyl-3-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111399433
N-ethyl-3-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111399432
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111400058
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111399058
4-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111401012
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111398525
1-[(3-bromo-4-methoxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111400345
1-[3-(furan-2-ylmethoxy)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111399917
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111399811

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The IUPAC name of 4-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (CID 111398965) is 4-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for 4-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is C/N=C(\NCCCOCc1ccco1)NCc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The InChIKey is UGXHIUQVTLRHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-20-18(21-9-3-10-24-13-16-4-2-11-25-16)22-12-14-5-7-15(8-6-14)17(19)23/h2,4-8,11H,3,9-10,12-13H2,1H3,(H2,19,23)(H2,20,21,22).
What are the key properties of 4-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
4-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide has a molecular weight of 344.42 g/mol, XLogP of 1.65, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111398965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).