N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide

C17H25IN4O4 — CID 111672329

IUPACN-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccco1)NCCNC(=O)c1ccco1.I
InChIInChI=1S/C17H24N4O4.HI/c1-3-18-16(21-12-17(2,23)14-7-5-11-25-14)20-9-8-19-15(22)13-6-4-10-24-13;/h4-7,10-11,23H,3,8-9,12H2,1-2H3,(H,19,22)(H2,18,20,21);1H
InChIKeyXCDTTYWSEKDRHI-UHFFFAOYSA-N
MW476.32 g/mol
LogP1.68
Rot. Bonds8

About N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide

N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide (PubChem CID 111672329) has the molecular formula C17H25IN4O4 and a molecular weight of 476.32 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
PubChem CID111672329
Molecular FormulaC17H25IN4O4
Molecular Weight476.32 g/mol
Exact Mass476.09
IUPAC NameN-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccco1)NCCNC(=O)c1ccco1.I
InChIInChI=1S/C17H24N4O4.HI/c1-3-18-16(21-12-17(2,23)14-7-5-11-25-14)20-9-8-19-15(22)13-6-4-10-24-13;/h4-7,10-11,23H,3,8-9,12H2,1-2H3,(H,19,22)(H2,18,20,21);1H
InChIKeyXCDTTYWSEKDRHI-UHFFFAOYSA-N
XLogP1.68
TPSA112.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.32
LogP ≤ 51.68
H-Bond Donors ≤ 54
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111671557
N-[2-[[N-ethyl-N'-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111948380
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-propylguanidine
CID 111512874
N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]benzamide
CID 111672794
N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111671916
1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111672753
N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111672913
tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111672701
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111672364
N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111672726
methyl 4-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111672333
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-prop-2-enylguanidine;hydroiodide
CID 111495185

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
The IUPAC name of N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide (CID 111672329) is N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide is CCN/C(=N\CC(C)(O)c1ccco1)NCCNC(=O)c1ccco1.I.
What is the InChIKey of N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
The InChIKey is XCDTTYWSEKDRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4.HI/c1-3-18-16(21-12-17(2,23)14-7-5-11-25-14)20-9-8-19-15(22)13-6-4-10-24-13;/h4-7,10-11,23H,3,8-9,12H2,1-2H3,(H,19,22)(H2,18,20,21);1H.
What are the key properties of N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide has a molecular weight of 476.32 g/mol, XLogP of 1.68, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111672329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).