N-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]furan-2-carboxamide

C16H28N4O2 — CID 111195026

IUPACN-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]furan-2-carboxamide
SMILESCCCCCC(C)N/C(=N\C)NCCNC(=O)c1ccco1
InChIInChI=1S/C16H28N4O2/c1-4-5-6-8-13(2)20-16(17-3)19-11-10-18-15(21)14-9-7-12-22-14/h7,9,12-13H,4-6,8,10-11H2,1-3H3,(H,18,21)(H2,17,19,20)
InChIKeyHUWZJUBZAUHFHV-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.14
Rot. Bonds9

About N-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]furan-2-carboxamide

N-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]furan-2-carboxamide (PubChem CID 111195026) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is N-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]furan-2-carboxamide
PubChem CID111195026
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC NameN-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]furan-2-carboxamide
SMILESCCCCCC(C)N/C(=N\C)NCCNC(=O)c1ccco1
InChIInChI=1S/C16H28N4O2/c1-4-5-6-8-13(2)20-16(17-3)19-11-10-18-15(21)14-9-7-12-22-14/h7,9,12-13H,4-6,8,10-11H2,1-3H3,(H,18,21)(H2,17,19,20)
InChIKeyHUWZJUBZAUHFHV-UHFFFAOYSA-N
XLogP2.14
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'-methyl-N-octan-2-ylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111212404
N-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111235125
N-[2-[[ethylamino-(heptan-2-ylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111195493
N-[2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]furan-2-carboxamide
CID 111225967
N-[2-[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111127733
1-[2-(furan-2-yl)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111194871
N-[2-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 109482636
1-(furan-2-ylmethyl)-2-methyl-3-octan-2-ylguanidine
CID 111212393
N-(furan-2-ylmethyl)-2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]acetamide
CID 111195464
N-[2-[(N-ethyl-N'-hexylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111160628
N-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111195269
N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111549210

Frequently Asked Questions

What is the IUPAC name of N-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]furan-2-carboxamide?
The IUPAC name of N-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]furan-2-carboxamide (CID 111195026) is N-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]furan-2-carboxamide is CCCCCC(C)N/C(=N\C)NCCNC(=O)c1ccco1.
What is the InChIKey of N-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]furan-2-carboxamide?
The InChIKey is HUWZJUBZAUHFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-4-5-6-8-13(2)20-16(17-3)19-11-10-18-15(21)14-9-7-12-22-14/h7,9,12-13H,4-6,8,10-11H2,1-3H3,(H,18,21)(H2,17,19,20).
What are the key properties of N-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]furan-2-carboxamide?
N-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]furan-2-carboxamide has a molecular weight of 308.43 g/mol, XLogP of 2.14, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]furan-2-carboxamide is sourced from PubChem (CID 111195026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).