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

C14H31IN4O2 — CID 111709932

IUPACN-[2-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESCCN/C(=N\CC(OC)C(C)(C)C)NCCNC(C)=O.I
InChIInChI=1S/C14H30N4O2.HI/c1-7-15-13(17-9-8-16-11(2)19)18-10-12(20-6)14(3,4)5;/h12H,7-10H2,1-6H3,(H,16,19)(H2,15,17,18);1H
InChIKeyXEMYSGJJFFBRKU-UHFFFAOYSA-N
MW414.33 g/mol
LogP1.36
Rot. Bonds7

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

N-[2-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide (PubChem CID 111709932) has the molecular formula C14H31IN4O2 and a molecular weight of 414.33 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
PubChem CID111709932
Molecular FormulaC14H31IN4O2
Molecular Weight414.33 g/mol
Exact Mass414.15
IUPAC NameN-[2-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESCCN/C(=N\CC(OC)C(C)(C)C)NCCNC(C)=O.I
InChIInChI=1S/C14H30N4O2.HI/c1-7-15-13(17-9-8-16-11(2)19)18-10-12(20-6)14(3,4)5;/h12H,7-10H2,1-6H3,(H,16,19)(H2,15,17,18);1H
InChIKeyXEMYSGJJFFBRKU-UHFFFAOYSA-N
XLogP1.36
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 51.36
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'}

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Related Compounds

ethyl 7-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111709892
N-[2-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]ethyl]acetamide
CID 111890753
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111709900
N-benzyl-3-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111710994
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine
CID 111709949
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111709662
1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-(2-methylpropyl)guanidine;hydroiodide
CID 111709664
1-butan-2-yl-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111545343
tert-butyl N-[2-[[N'-(2-acetamidoethyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884006
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111710474
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111710967
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111711395

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The IUPAC name of N-[2-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide (CID 111709932) is N-[2-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The canonical SMILES for N-[2-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide is CCN/C(=N\CC(OC)C(C)(C)C)NCCNC(C)=O.I.
What is the InChIKey of N-[2-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The InChIKey is XEMYSGJJFFBRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O2.HI/c1-7-15-13(17-9-8-16-11(2)19)18-10-12(20-6)14(3,4)5;/h12H,7-10H2,1-6H3,(H,16,19)(H2,15,17,18);1H.
What are the key properties of N-[2-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
N-[2-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide has a molecular weight of 414.33 g/mol, XLogP of 1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide is sourced from PubChem (CID 111709932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).