N-[2-[[N-ethyl-N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide

C14H31IN4O2 — CID 111970991

IUPACN-[2-[[N-ethyl-N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESCCN/C(=N\CCOCCC(C)C)NCCNC(C)=O.I
InChIInChI=1S/C14H30N4O2.HI/c1-5-15-14(17-8-7-16-13(4)19)18-9-11-20-10-6-12(2)3;/h12H,5-11H2,1-4H3,(H,16,19)(H2,15,17,18);1H
InChIKeyXHTCZVWUFOUSEA-UHFFFAOYSA-N
MW414.33 g/mol
LogP1.36
Rot. Bonds10

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

N-[2-[[N-ethyl-N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide (PubChem CID 111970991) has the molecular formula C14H31IN4O2 and a molecular weight of 414.33 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
PubChem CID111970991
Molecular FormulaC14H31IN4O2
Molecular Weight414.33 g/mol
Exact Mass414.15
IUPAC NameN-[2-[[N-ethyl-N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESCCN/C(=N\CCOCCC(C)C)NCCNC(C)=O.I
InChIInChI=1S/C14H30N4O2.HI/c1-5-15-14(17-8-7-16-13(4)19)18-9-11-20-10-6-12(2)3;/h12H,5-11H2,1-4H3,(H,16,19)(H2,15,17,18);1H
InChIKeyXHTCZVWUFOUSEA-UHFFFAOYSA-N
XLogP1.36
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
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

1,3-diethyl-2-[2-(3-methylbutoxy)ethyl]guanidine
CID 110925969
N-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111943872
1-ethyl-2-(3-methoxypropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 110976669
2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971673
1-ethyl-2-[2-(3-methylbutoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349511
N-tert-butyl-2-[[ethylamino-[2-(3-methylbutoxy)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111383495
2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971717
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 111494991
1-ethyl-2-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 110977933
1-ethyl-3-(3-methylbutyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 110979110
tert-butyl N-[2-[[N'-(2-acetamidoethyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884006
1-cyclopentyl-3-ethyl-2-[2-(3-methylbutoxy)ethyl]guanidine
CID 110992677

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The IUPAC name of N-[2-[[N-ethyl-N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide (CID 111970991) is N-[2-[[N-ethyl-N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide is CCN/C(=N\CCOCCC(C)C)NCCNC(C)=O.I.
What is the InChIKey of N-[2-[[N-ethyl-N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The InChIKey is XHTCZVWUFOUSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O2.HI/c1-5-15-14(17-8-7-16-13(4)19)18-9-11-20-10-6-12(2)3;/h12H,5-11H2,1-4H3,(H,16,19)(H2,15,17,18);1H.
What are the key properties of N-[2-[[N-ethyl-N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
N-[2-[[N-ethyl-N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide has a molecular weight of 414.33 g/mol, XLogP of 1.36, 10 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-(3-methylbutoxy)ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide is sourced from PubChem (CID 111970991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).