N-tert-butyl-2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide

C17H31IN4O3 — CID 110053761

IUPACN-tert-butyl-2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCOCC/N=C(/NCCc1ccco1)N(C)CC(=O)NC(C)(C)C.I
InChIInChI=1S/C17H30N4O3.HI/c1-17(2,3)20-15(22)13-21(4)16(19-10-12-23-5)18-9-8-14-7-6-11-24-14;/h6-7,11H,8-10,12-13H2,1-5H3,(H,18,19)(H,20,22);1H
InChIKeyRLBJYLYYTMMMOG-UHFFFAOYSA-N
MW466.36 g/mol
LogP1.88
Rot. Bonds8

About N-tert-butyl-2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide

N-tert-butyl-2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide (PubChem CID 110053761) has the molecular formula C17H31IN4O3 and a molecular weight of 466.36 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
PubChem CID110053761
Molecular FormulaC17H31IN4O3
Molecular Weight466.36 g/mol
Exact Mass466.14
IUPAC NameN-tert-butyl-2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCOCC/N=C(/NCCc1ccco1)N(C)CC(=O)NC(C)(C)C.I
InChIInChI=1S/C17H30N4O3.HI/c1-17(2,3)20-15(22)13-21(4)16(19-10-12-23-5)18-9-8-14-7-6-11-24-14;/h6-7,11H,8-10,12-13H2,1-5H3,(H,18,19)(H,20,22);1H
InChIKeyRLBJYLYYTMMMOG-UHFFFAOYSA-N
XLogP1.88
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.36
LogP ≤ 51.88
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-1-methylguanidine
CID 110053662
1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine
CID 110913806
2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111907383
N-tert-butyl-2-[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111356441
methyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 110055218
1-[2-(4-chlorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111540992
tert-butyl N-[4-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]phenyl]carbamate
CID 110058636
1-[2-(furan-2-yl)ethyl]-3-(3-methoxypropyl)-2-propylguanidine;hydroiodide
CID 111494531
1-[2-(furan-2-yl)ethyl]-3-(4-hydroxycyclohexyl)-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111540717
1-[2-(2-chlorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine
CID 111751345
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)guanidine;hydroiodide
CID 110052841
1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110058415

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide (CID 110053761) is N-tert-butyl-2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide is COCC/N=C(/NCCc1ccco1)N(C)CC(=O)NC(C)(C)C.I.
What is the InChIKey of N-tert-butyl-2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide?
The InChIKey is RLBJYLYYTMMMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3.HI/c1-17(2,3)20-15(22)13-21(4)16(19-10-12-23-5)18-9-8-14-7-6-11-24-14;/h6-7,11H,8-10,12-13H2,1-5H3,(H,18,19)(H,20,22);1H.
What are the key properties of N-tert-butyl-2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide?
N-tert-butyl-2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide has a molecular weight of 466.36 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide is sourced from PubChem (CID 110053761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).