N-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide

C16H35IN4O2 — CID 111709518

IUPACN-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)NCC(OC)C(C)(C)C.I
InChIInChI=1S/C16H34N4O2.HI/c1-15(2,3)12(22-8)11-20-14(17-7)19-10-9-18-13(21)16(4,5)6;/h12H,9-11H2,1-8H3,(H,18,21)(H2,17,19,20);1H
InChIKeyCKYBTSRONSIQSN-UHFFFAOYSA-N
MW442.39 g/mol
LogP1.99
Rot. Bonds6

About N-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide

N-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide (PubChem CID 111709518) has the molecular formula C16H35IN4O2 and a molecular weight of 442.39 g/mol. Its IUPAC name is N-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
PubChem CID111709518
Molecular FormulaC16H35IN4O2
Molecular Weight442.39 g/mol
Exact Mass442.18
IUPAC NameN-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)NCC(OC)C(C)(C)C.I
InChIInChI=1S/C16H34N4O2.HI/c1-15(2,3)12(22-8)11-20-14(17-7)19-10-9-18-13(21)16(4,5)6;/h12H,9-11H2,1-8H3,(H,18,21)(H2,17,19,20);1H
InChIKeyCKYBTSRONSIQSN-UHFFFAOYSA-N
XLogP1.99
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 51.99
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide with MolForge

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Related Compounds

methyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111711118
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111711332
1-[2-(ethylsulfonylamino)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111709781
3-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111710045
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111711079
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111990445
1-(3-ethoxypropyl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111710006
N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 110930444
N-cyclohexyl-3-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111710024
ethyl 7-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]heptanoate
CID 111710307
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-prop-2-ynylguanidine
CID 111710335
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-propan-2-ylguanidine
CID 111834651

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The IUPAC name of N-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide (CID 111709518) is N-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The canonical SMILES for N-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide is C/N=C(\NCCNC(=O)C(C)(C)C)NCC(OC)C(C)(C)C.I.
What is the InChIKey of N-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The InChIKey is CKYBTSRONSIQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O2.HI/c1-15(2,3)12(22-8)11-20-14(17-7)19-10-9-18-13(21)16(4,5)6;/h12H,9-11H2,1-8H3,(H,18,21)(H2,17,19,20);1H.
What are the key properties of N-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
N-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide has a molecular weight of 442.39 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 111709518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).