N,N-diethyl-2-[[N-ethyl-N'-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide

C18H34IN5OS — CID 111009762

IUPACN,N-diethyl-2-[[N-ethyl-N'-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\CCc1nc(CC)c(C)s1)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C18H33N5OS.HI/c1-7-15-14(5)25-16(21-15)11-12-20-18(19-8-2)22(6)13-17(24)23(9-3)10-4;/h7-13H2,1-6H3,(H,19,20);1H
InChIKeyQKZQHTQGTLERGG-UHFFFAOYSA-N
MW495.48 g/mol
LogP2.94
Rot. Bonds9

About N,N-diethyl-2-[[N-ethyl-N'-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide

N,N-diethyl-2-[[N-ethyl-N'-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide (PubChem CID 111009762) has the molecular formula C18H34IN5OS and a molecular weight of 495.48 g/mol. Its IUPAC name is N,N-diethyl-2-[[N-ethyl-N'-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-2-[[N-ethyl-N'-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
PubChem CID111009762
Molecular FormulaC18H34IN5OS
Molecular Weight495.48 g/mol
Exact Mass495.15
IUPAC NameN,N-diethyl-2-[[N-ethyl-N'-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\CCc1nc(CC)c(C)s1)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C18H33N5OS.HI/c1-7-15-14(5)25-16(21-15)11-12-20-18(19-8-2)22(6)13-17(24)23(9-3)10-4;/h7-13H2,1-6H3,(H,19,20);1H
InChIKeyQKZQHTQGTLERGG-UHFFFAOYSA-N
XLogP2.94
TPSA60.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 52.94
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

N,N-diethyl-2-[[N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111010242
2-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111009913
N,N-diethyl-2-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111510062
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
N,N-diethyl-2-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009938
N,N-diethyl-2-[[N-ethyl-N'-[2-(3-methylphenyl)ethyl]carbamimidoyl]-methylamino]acetamide
CID 111010137
1-tert-butyl-3-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 110965609
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]-2-methylpropanamide;hydroiodide
CID 111010150
N,N-diethyl-2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]acetamide
CID 111010209
2-[[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 109391363

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide (CID 111009762) is N,N-diethyl-2-[[N-ethyl-N'-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide.
What is the SMILES notation for N,N-diethyl-2-[[N-ethyl-N'-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The canonical SMILES for N,N-diethyl-2-[[N-ethyl-N'-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide is CCN/C(=N\CCc1nc(CC)c(C)s1)N(C)CC(=O)N(CC)CC.I.
What is the InChIKey of N,N-diethyl-2-[[N-ethyl-N'-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The InChIKey is QKZQHTQGTLERGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5OS.HI/c1-7-15-14(5)25-16(21-15)11-12-20-18(19-8-2)22(6)13-17(24)23(9-3)10-4;/h7-13H2,1-6H3,(H,19,20);1H.
What are the key properties of N,N-diethyl-2-[[N-ethyl-N'-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
N,N-diethyl-2-[[N-ethyl-N'-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide has a molecular weight of 495.48 g/mol, XLogP of 2.94, 9 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-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide is sourced from PubChem (CID 111009762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).