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

C20H28N4O3 — CID 111398405

IUPACN-[2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
SMILESC/N=C(\NCCCOCc1ccco1)NCCNC(=O)c1cccc(C)c1
InChIInChI=1S/C20H28N4O3/c1-16-6-3-7-17(14-16)19(25)22-10-11-24-20(21-2)23-9-5-12-26-15-18-8-4-13-27-18/h3-4,6-8,13-14H,5,9-12,15H2,1-2H3,(H,22,25)(H2,21,23,24)
InChIKeyFUDCSZVDNHPBOH-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.09
Rot. Bonds10

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

N-[2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide (PubChem CID 111398405) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is N-[2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
PubChem CID111398405
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC NameN-[2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
SMILESC/N=C(\NCCCOCc1ccco1)NCCNC(=O)c1cccc(C)c1
InChIInChI=1S/C20H28N4O3/c1-16-6-3-7-17(14-16)19(25)22-10-11-24-20(21-2)23-9-5-12-26-15-18-8-4-13-27-18/h3-4,6-8,13-14H,5,9-12,15H2,1-2H3,(H,22,25)(H2,21,23,24)
InChIKeyFUDCSZVDNHPBOH-UHFFFAOYSA-N
XLogP2.09
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 ≤ 52.09
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
CID 111399433
N-ethyl-3-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111399432
3-amino-N-[3-(furan-2-ylmethoxy)propyl]benzamide
CID 61275519
1-[3-(furan-2-ylmethoxy)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111399917
2-(3-fluorophenyl)-N-[2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111400141
N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111693410
4-fluoro-N-[3-(furan-2-ylmethoxy)propyl]-3-methylbenzamide
CID 63213455
1-(cyclopropylmethyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111398997
1-[3-(furan-2-ylmethoxy)propyl]-3-[3-(3-methoxyphenoxy)propyl]-2-methylguanidine
CID 111797710
3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111400036
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide?
The IUPAC name of N-[2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide (CID 111398405) is N-[2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide is C/N=C(\NCCCOCc1ccco1)NCCNC(=O)c1cccc(C)c1.
What is the InChIKey of N-[2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide?
The InChIKey is FUDCSZVDNHPBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-16-6-3-7-17(14-16)19(25)22-10-11-24-20(21-2)23-9-5-12-26-15-18-8-4-13-27-18/h3-4,6-8,13-14H,5,9-12,15H2,1-2H3,(H,22,25)(H2,21,23,24).
What are the key properties of N-[2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide?
N-[2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide has a molecular weight of 372.47 g/mol, XLogP of 2.09, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide is sourced from PubChem (CID 111398405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).