2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C19H32IN5O2 — CID 111545762

IUPAC2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC(N/C(=N/CC(=O)NC(C)(C)C)NCC(=O)N(C)C)c1ccccc1.I
InChIInChI=1S/C19H31N5O2.HI/c1-14(15-10-8-7-9-11-15)22-18(21-13-17(26)24(5)6)20-12-16(25)23-19(2,3)4;/h7-11,14H,12-13H2,1-6H3,(H,23,25)(H2,20,21,22);1H
InChIKeyPAJPGDFXQVENLJ-UHFFFAOYSA-N
MW489.40 g/mol
LogP1.90
Rot. Bonds6

About 2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111545762) has the molecular formula C19H32IN5O2 and a molecular weight of 489.40 g/mol. Its IUPAC name is 2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111545762
Molecular FormulaC19H32IN5O2
Molecular Weight489.40 g/mol
Exact Mass489.16
IUPAC Name2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC(N/C(=N/CC(=O)NC(C)(C)C)NCC(=O)N(C)C)c1ccccc1.I
InChIInChI=1S/C19H31N5O2.HI/c1-14(15-10-8-7-9-11-15)22-18(21-13-17(26)24(5)6)20-12-16(25)23-19(2,3)4;/h7-11,14H,12-13H2,1-6H3,(H,23,25)(H2,20,21,22);1H
InChIKeyPAJPGDFXQVENLJ-UHFFFAOYSA-N
XLogP1.90
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

4-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(1-phenylethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111545959
N,N-dimethyl-2-[[(1-phenylethylamino)-(propylamino)methylidene]amino]acetamide
CID 111492430
tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111545662
N,N-dimethyl-2-[[(1-phenylethylamino)-(2-phenylethylamino)methylidene]amino]acetamide
CID 111492402
2-[[N'-[(3-fluoro-4-methylphenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545804
N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 110047041
2-[(N'-benzyl-N-tert-butylcarbamimidoyl)amino]-N,N-dimethylacetamide;hydroiodide
CID 110966559
N,N-dimethyl-2-[[N-(1-phenylethyl)-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]acetamide
CID 111537768
2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111907628
2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365971
2-[[(furan-2-ylmethylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111491389
2-[[(butan-2-ylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111492138

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111545762) is 2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CC(N/C(=N/CC(=O)NC(C)(C)C)NCC(=O)N(C)C)c1ccccc1.I.
What is the InChIKey of 2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is PAJPGDFXQVENLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2.HI/c1-14(15-10-8-7-9-11-15)22-18(21-13-17(26)24(5)6)20-12-16(25)23-19(2,3)4;/h7-11,14H,12-13H2,1-6H3,(H,23,25)(H2,20,21,22);1H.
What are the key properties of 2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 489.40 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111545762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).