N,N-diethyl-2-[[N-ethyl-N'-(2-imidazol-1-ylethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide

C15H29IN6O — CID 111010148

IUPACN,N-diethyl-2-[[N-ethyl-N'-(2-imidazol-1-ylethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\CCn1ccnc1)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C15H28N6O.HI/c1-5-17-15(18-9-11-20-10-8-16-13-20)19(4)12-14(22)21(6-2)7-3;/h8,10,13H,5-7,9,11-12H2,1-4H3,(H,17,18);1H
InChIKeyJZSZJQWYZCOBDZ-UHFFFAOYSA-N
MW436.34 g/mol
LogP1.27
Rot. Bonds8

About N,N-diethyl-2-[[N-ethyl-N'-(2-imidazol-1-ylethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide

N,N-diethyl-2-[[N-ethyl-N'-(2-imidazol-1-ylethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide (PubChem CID 111010148) has the molecular formula C15H29IN6O and a molecular weight of 436.34 g/mol. Its IUPAC name is N,N-diethyl-2-[[N-ethyl-N'-(2-imidazol-1-ylethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-2-[[N-ethyl-N'-(2-imidazol-1-ylethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
PubChem CID111010148
Molecular FormulaC15H29IN6O
Molecular Weight436.34 g/mol
Exact Mass436.14
IUPAC NameN,N-diethyl-2-[[N-ethyl-N'-(2-imidazol-1-ylethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\CCn1ccnc1)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C15H28N6O.HI/c1-5-17-15(18-9-11-20-10-8-16-13-20)19(4)12-14(22)21(6-2)7-3;/h8,10,13H,5-7,9,11-12H2,1-4H3,(H,17,18);1H
InChIKeyJZSZJQWYZCOBDZ-UHFFFAOYSA-N
XLogP1.27
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-ethyl-1-[(4-ethylphenyl)methyl]-2-(2-imidazol-1-ylethyl)-1-methylguanidine
CID 111283295
2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010490
2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010004
tert-butyl N-[1-[[N-ethyl-N'-(2-imidazol-1-ylethyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109413188
N,N-diethyl-2-[[N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111010242
2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111010005
N-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]pyridine-3-carboxamide
CID 111009397
N,N-diethyl-2-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009854
N,N-diethyl-2-[[N-ethyl-N'-(4-morpholin-4-ylbutyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009506
N,N-diethyl-2-[[N-ethyl-N'-(5-methoxypentyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009584
N-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111009577
N,N-diethyl-2-[[N-ethyl-N'-[2-[2-methoxyethyl(methyl)amino]ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009810

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-(2-imidazol-1-ylethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide?
The IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-(2-imidazol-1-ylethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide (CID 111010148) is N,N-diethyl-2-[[N-ethyl-N'-(2-imidazol-1-ylethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide.
What is the SMILES notation for N,N-diethyl-2-[[N-ethyl-N'-(2-imidazol-1-ylethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide?
The canonical SMILES for N,N-diethyl-2-[[N-ethyl-N'-(2-imidazol-1-ylethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide is CCN/C(=N\CCn1ccnc1)N(C)CC(=O)N(CC)CC.I.
What is the InChIKey of N,N-diethyl-2-[[N-ethyl-N'-(2-imidazol-1-ylethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide?
The InChIKey is JZSZJQWYZCOBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N6O.HI/c1-5-17-15(18-9-11-20-10-8-16-13-20)19(4)12-14(22)21(6-2)7-3;/h8,10,13H,5-7,9,11-12H2,1-4H3,(H,17,18);1H.
What are the key properties of N,N-diethyl-2-[[N-ethyl-N'-(2-imidazol-1-ylethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide?
N,N-diethyl-2-[[N-ethyl-N'-(2-imidazol-1-ylethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide has a molecular weight of 436.34 g/mol, XLogP of 1.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[N-ethyl-N'-(2-imidazol-1-ylethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide is sourced from PubChem (CID 111010148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).