methyl 2-methyl-5-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide

C18H26IN3O3S — CID 111582243

IUPACmethyl 2-methyl-5-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide
SMILESC/N=C(/NCc1cc(C(=O)OC)c(C)o1)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C18H25N3O3S.HI/c1-12-14(16(22)23-5)9-13(24-12)10-20-17(19-4)21-11-18(2,3)15-7-6-8-25-15;/h6-9H,10-11H2,1-5H3,(H2,19,20,21);1H
InChIKeyNMBSCQKRTVIALL-UHFFFAOYSA-N
MW491.40 g/mol
LogP3.70
Rot. Bonds6

About methyl 2-methyl-5-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide

methyl 2-methyl-5-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide (PubChem CID 111582243) has the molecular formula C18H26IN3O3S and a molecular weight of 491.40 g/mol. Its IUPAC name is methyl 2-methyl-5-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 2-methyl-5-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide
PubChem CID111582243
Molecular FormulaC18H26IN3O3S
Molecular Weight491.40 g/mol
Exact Mass491.07
IUPAC Namemethyl 2-methyl-5-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide
SMILESC/N=C(/NCc1cc(C(=O)OC)c(C)o1)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C18H25N3O3S.HI/c1-12-14(16(22)23-5)9-13(24-12)10-20-17(19-4)21-11-18(2,3)15-7-6-8-25-15;/h6-9H,10-11H2,1-5H3,(H2,19,20,21);1H
InChIKeyNMBSCQKRTVIALL-UHFFFAOYSA-N
XLogP3.70
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.40
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

methyl 2-methyl-5-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]furan-3-carboxylate
CID 111582244
methyl 5-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111607224
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582393
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582670
methyl 2-methyl-5-[[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide
CID 111886804
tert-butyl N-[2-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111581497
methyl 2-methyl-5-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]furan-3-carboxylate;hydroiodide
CID 111124962
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111581303
methyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111882796
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111582377
1-(3-methoxypropyl)-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582546
methyl 5-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 111340913

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide?
The IUPAC name of methyl 2-methyl-5-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide (CID 111582243) is methyl 2-methyl-5-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide.
What is the SMILES notation for methyl 2-methyl-5-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide?
The canonical SMILES for methyl 2-methyl-5-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide is C/N=C(/NCc1cc(C(=O)OC)c(C)o1)NCC(C)(C)c1cccs1.I.
What is the InChIKey of methyl 2-methyl-5-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide?
The InChIKey is NMBSCQKRTVIALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S.HI/c1-12-14(16(22)23-5)9-13(24-12)10-20-17(19-4)21-11-18(2,3)15-7-6-8-25-15;/h6-9H,10-11H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of methyl 2-methyl-5-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide?
methyl 2-methyl-5-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide has a molecular weight of 491.40 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide is sourced from PubChem (CID 111582243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).