N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide

C16H28IN5O2S — CID 111777597

IUPACN,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccsc1)NCCN1CCOCC1.I
InChIInChI=1S/C16H27N5O2S.HI/c1-20(2)15(22)12-19-16(18-11-14-3-10-24-13-14)17-4-5-21-6-8-23-9-7-21;/h3,10,13H,4-9,11-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyCUQNWOZPVZGEMG-UHFFFAOYSA-N
MW481.40 g/mol
LogP0.82
Rot. Bonds7

About N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111777597) has the molecular formula C16H28IN5O2S and a molecular weight of 481.40 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111777597
Molecular FormulaC16H28IN5O2S
Molecular Weight481.40 g/mol
Exact Mass481.10
IUPAC NameN,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccsc1)NCCN1CCOCC1.I
InChIInChI=1S/C16H27N5O2S.HI/c1-20(2)15(22)12-19-16(18-11-14-3-10-24-13-14)17-4-5-21-6-8-23-9-7-21;/h3,10,13H,4-9,11-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyCUQNWOZPVZGEMG-UHFFFAOYSA-N
XLogP0.82
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.40
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[[N'-benzyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111187521
N,N-dimethyl-2-[[N-propyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111777848
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111777527
2-[[N'-[(4-chloro-3-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034344
N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111777522
2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048119
N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111770127
2-[[N'-[(4-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111131210
N,N-dimethyl-2-[[N-(3-morpholin-4-ylpropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111363882
1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111777239
N,N-dimethyl-2-[[N-prop-2-enyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111365504
2-[[N'-[(2-ethoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364398

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide (CID 111777597) is N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide is CN(C)C(=O)CN/C(=N\Cc1ccsc1)NCCN1CCOCC1.I.
What is the InChIKey of N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is CUQNWOZPVZGEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2S.HI/c1-20(2)15(22)12-19-16(18-11-14-3-10-24-13-14)17-4-5-21-6-8-23-9-7-21;/h3,10,13H,4-9,11-12H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 481.40 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111777597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).