N,N-dimethyl-2-[[N-(3-morpholin-4-ylpropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide

C24H41IN6O2 — CID 111363882

IUPACN,N-dimethyl-2-[[N-(3-morpholin-4-ylpropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N/Cc1ccc(CN2CCCC2)cc1)NCCCN1CCOCC1.I
InChIInChI=1S/C24H40N6O2.HI/c1-28(2)23(31)19-27-24(25-10-5-13-29-14-16-32-17-15-29)26-18-21-6-8-22(9-7-21)20-30-11-3-4-12-30;/h6-9H,3-5,10-20H2,1-2H3,(H2,25,26,27);1H
InChIKeyUXPRTCDAFTYICA-UHFFFAOYSA-N
MW572.54 g/mol
LogP1.75
Rot. Bonds10

About N,N-dimethyl-2-[[N-(3-morpholin-4-ylpropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[N-(3-morpholin-4-ylpropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111363882) has the molecular formula C24H41IN6O2 and a molecular weight of 572.54 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N-(3-morpholin-4-ylpropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N-(3-morpholin-4-ylpropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111363882
Molecular FormulaC24H41IN6O2
Molecular Weight572.54 g/mol
Exact Mass572.23
IUPAC NameN,N-dimethyl-2-[[N-(3-morpholin-4-ylpropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N/Cc1ccc(CN2CCCC2)cc1)NCCCN1CCOCC1.I
InChIInChI=1S/C24H40N6O2.HI/c1-28(2)23(31)19-27-24(25-10-5-13-29-14-16-32-17-15-29)26-18-21-6-8-22(9-7-21)20-30-11-3-4-12-30;/h6-9H,3-5,10-20H2,1-2H3,(H2,25,26,27);1H
InChIKeyUXPRTCDAFTYICA-UHFFFAOYSA-N
XLogP1.75
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.54
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[[N'-[(4-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111131210
2-[[N-(3-ethoxypropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111366111
2-[[N'-benzyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111187521
2-[[N-ethyl-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364595
N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111364944
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-phenylethyl)-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111751711
2-[[N'-[(2-ethoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364398
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111777527
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'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111777597
2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111366158

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N-(3-morpholin-4-ylpropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[N-(3-morpholin-4-ylpropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111363882) is N,N-dimethyl-2-[[N-(3-morpholin-4-ylpropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[N-(3-morpholin-4-ylpropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[N-(3-morpholin-4-ylpropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is CN(C)C(=O)CN/C(=N/Cc1ccc(CN2CCCC2)cc1)NCCCN1CCOCC1.I.
What is the InChIKey of N,N-dimethyl-2-[[N-(3-morpholin-4-ylpropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is UXPRTCDAFTYICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N6O2.HI/c1-28(2)23(31)19-27-24(25-10-5-13-29-14-16-32-17-15-29)26-18-21-6-8-22(9-7-21)20-30-11-3-4-12-30;/h6-9H,3-5,10-20H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of N,N-dimethyl-2-[[N-(3-morpholin-4-ylpropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[N-(3-morpholin-4-ylpropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 572.54 g/mol, XLogP of 1.75, 10 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-(3-morpholin-4-ylpropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111363882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).