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

C25H36IN5O2 — CID 111546004

IUPACN,N-dimethyl-2-[[N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESCC(N/C(=N/Cc1ccccc1CN1CCOCC1)NCC(=O)N(C)C)c1ccccc1.I
InChIInChI=1S/C25H35N5O2.HI/c1-20(21-9-5-4-6-10-21)28-25(27-18-24(31)29(2)3)26-17-22-11-7-8-12-23(22)19-30-13-15-32-16-14-30;/h4-12,20H,13-19H2,1-3H3,(H2,26,27,28);1H
InChIKeyIVFRCIJBOVDKLW-UHFFFAOYSA-N
MW565.50 g/mol
LogP3.02
Rot. Bonds8

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

N,N-dimethyl-2-[[N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111546004) has the molecular formula C25H36IN5O2 and a molecular weight of 565.50 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111546004
Molecular FormulaC25H36IN5O2
Molecular Weight565.50 g/mol
Exact Mass565.19
IUPAC NameN,N-dimethyl-2-[[N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESCC(N/C(=N/Cc1ccccc1CN1CCOCC1)NCC(=O)N(C)C)c1ccccc1.I
InChIInChI=1S/C25H35N5O2.HI/c1-20(21-9-5-4-6-10-21)28-25(27-18-24(31)29(2)3)26-17-22-11-7-8-12-23(22)19-30-13-15-32-16-14-30;/h4-12,20H,13-19H2,1-3H3,(H2,26,27,28);1H
InChIKeyIVFRCIJBOVDKLW-UHFFFAOYSA-N
XLogP3.02
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.50
LogP ≤ 53.02
H-Bond Donors ≤ 52
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

2-[[N-(2-methoxyethyl)-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111544989
2-[[N-cyclopentyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111842711
2-[[N-(cyclohexylmethyl)-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111863137
1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374388
4-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(1-phenylethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111545959
N-[2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111375164
2-[[N-ethyl-N'-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364896
2-[[N'-benzyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111187521
2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-phenylacetamide
CID 111375063
2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545762
2-[[N'-[(2-ethoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364398
N,N-dimethyl-2-[[N-(1-phenylethyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]acetamide
CID 111545799

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide (CID 111546004) is N,N-dimethyl-2-[[N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide is CC(N/C(=N/Cc1ccccc1CN1CCOCC1)NCC(=O)N(C)C)c1ccccc1.I.
What is the InChIKey of N,N-dimethyl-2-[[N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is IVFRCIJBOVDKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O2.HI/c1-20(21-9-5-4-6-10-21)28-25(27-18-24(31)29(2)3)26-17-22-11-7-8-12-23(22)19-30-13-15-32-16-14-30;/h4-12,20H,13-19H2,1-3H3,(H2,26,27,28);1H.
What are the key properties of N,N-dimethyl-2-[[N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 565.50 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111546004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).