5-[[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide

C19H25IN4O3 — CID 111982936

IUPAC5-[[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
SMILESC=CCOc1ccccc1C/N=C(\NCC)NCc1ccc(C(N)=O)o1.I
InChIInChI=1S/C19H24N4O3.HI/c1-3-11-25-16-8-6-5-7-14(16)12-22-19(21-4-2)23-13-15-9-10-17(26-15)18(20)24;/h3,5-10H,1,4,11-13H2,2H3,(H2,20,24)(H2,21,22,23);1H
InChIKeyVDYXMMNOPPJWEB-UHFFFAOYSA-N
MW484.34 g/mol
LogP2.82
Rot. Bonds9

About 5-[[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide

5-[[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide (PubChem CID 111982936) has the molecular formula C19H25IN4O3 and a molecular weight of 484.34 g/mol. Its IUPAC name is 5-[[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

Compound Name5-[[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
PubChem CID111982936
Molecular FormulaC19H25IN4O3
Molecular Weight484.34 g/mol
Exact Mass484.10
IUPAC Name5-[[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
SMILESC=CCOc1ccccc1C/N=C(\NCC)NCc1ccc(C(N)=O)o1.I
InChIInChI=1S/C19H24N4O3.HI/c1-3-11-25-16-8-6-5-7-14(16)12-22-19(21-4-2)23-13-15-9-10-17(26-15)18(20)24;/h3,5-10H,1,4,11-13H2,2H3,(H2,20,24)(H2,21,22,23);1H
InChIKeyVDYXMMNOPPJWEB-UHFFFAOYSA-N
XLogP2.82
TPSA101.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.34
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111908382
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111556352
1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111982824
5-[[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111908312
2-[4-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111555919
5-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111908254
5-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]furan-2-carboxamide
CID 111908527
4-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111555832
N-[4-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111556391
1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111556379
2-[3-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111982709
3-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111556745

Frequently Asked Questions

What is the IUPAC name of 5-[[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide?
The IUPAC name of 5-[[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide (CID 111982936) is 5-[[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide.
What is the SMILES notation for 5-[[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide?
The canonical SMILES for 5-[[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide is C=CCOc1ccccc1C/N=C(\NCC)NCc1ccc(C(N)=O)o1.I.
What is the InChIKey of 5-[[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide?
The InChIKey is VDYXMMNOPPJWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3.HI/c1-3-11-25-16-8-6-5-7-14(16)12-22-19(21-4-2)23-13-15-9-10-17(26-15)18(20)24;/h3,5-10H,1,4,11-13H2,2H3,(H2,20,24)(H2,21,22,23);1H.
What are the key properties of 5-[[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide?
5-[[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide has a molecular weight of 484.34 g/mol, XLogP of 2.82, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111982936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).