tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide

C21H36IN5O3 — CID 111545662

IUPACtert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESCC(N/C(=N/CC(=O)N(C)C)NCCCNC(=O)OC(C)(C)C)c1ccccc1.I
InChIInChI=1S/C21H35N5O3.HI/c1-16(17-11-8-7-9-12-17)25-19(24-15-18(27)26(5)6)22-13-10-14-23-20(28)29-21(2,3)4;/h7-9,11-12,16H,10,13-15H2,1-6H3,(H,23,28)(H2,22,24,25);1H
InChIKeyMGAQVYFBOXEITK-UHFFFAOYSA-N
MW533.46 g/mol
LogP2.90
Rot. Bonds8

About tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 111545662) has the molecular formula C21H36IN5O3 and a molecular weight of 533.46 g/mol. Its IUPAC name is tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
PubChem CID111545662
Molecular FormulaC21H36IN5O3
Molecular Weight533.46 g/mol
Exact Mass533.19
IUPAC Nametert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESCC(N/C(=N/CC(=O)N(C)C)NCCCNC(=O)OC(C)(C)C)c1ccccc1.I
InChIInChI=1S/C21H35N5O3.HI/c1-16(17-11-8-7-9-12-17)25-19(24-15-18(27)26(5)6)22-13-10-14-23-20(28)29-21(2,3)4;/h7-9,11-12,16H,10,13-15H2,1-6H3,(H,23,28)(H2,22,24,25);1H
InChIKeyMGAQVYFBOXEITK-UHFFFAOYSA-N
XLogP2.90
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.46
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide with MolForge

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Related Compounds

N,N-dimethyl-2-[[[3-(2-methylpropoxy)propylamino]-(1-phenylethylamino)methylidene]amino]acetamide
CID 111545863
N,N-dimethyl-2-[[(1-phenylethylamino)-(2-phenylethylamino)methylidene]amino]acetamide
CID 111492402
2-[[(3-cyclohexyloxypropylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545914
2-[[[2-(furan-2-yl)ethylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545758
tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111544502
N,N-dimethyl-2-[[(1-phenylethylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]acetamide
CID 111981847
2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545762
N,N-dimethyl-2-[[(1-phenylethylamino)-(2-piperidin-1-ylethylamino)methylidene]amino]acetamide
CID 111545909
2-[[[2-(cyclohexen-1-yl)ethylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111541129
2-[[(butan-2-ylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111492138
tert-butyl N-[2-[[N'-[2-(furan-2-yl)ethyl]-N-(1-phenylethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111753884
N,N-dimethyl-2-[[[(2-methyl-3-phenylmethoxypropyl)amino]-(1-phenylethylamino)methylidene]amino]acetamide
CID 111545769

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide (CID 111545662) is tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide is CC(N/C(=N/CC(=O)N(C)C)NCCCNC(=O)OC(C)(C)C)c1ccccc1.I.
What is the InChIKey of tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The InChIKey is MGAQVYFBOXEITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O3.HI/c1-16(17-11-8-7-9-12-17)25-19(24-15-18(27)26(5)6)22-13-10-14-23-20(28)29-21(2,3)4;/h7-9,11-12,16H,10,13-15H2,1-6H3,(H,23,28)(H2,22,24,25);1H.
What are the key properties of tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 533.46 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111545662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).