tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

C15H30IN5O3 — CID 111363838

IUPACtert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C15H29N5O3.HI/c1-7-8-16-13(19-11-12(21)20(5)6)17-9-10-18-14(22)23-15(2,3)4;/h7H,1,8-11H2,2-6H3,(H,18,22)(H2,16,17,19);1H
InChIKeyGSKZSYAHPQGQEE-UHFFFAOYSA-N
MW455.34 g/mol
LogP0.94
Rot. Bonds7

About tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111363838) has the molecular formula C15H30IN5O3 and a molecular weight of 455.34 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111363838
Molecular FormulaC15H30IN5O3
Molecular Weight455.34 g/mol
Exact Mass455.14
IUPAC Nametert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C15H29N5O3.HI/c1-7-8-16-13(19-11-12(21)20(5)6)17-9-10-18-14(22)23-15(2,3)4;/h7H,1,8-11H2,2-6H3,(H,18,22)(H2,16,17,19);1H
InChIKeyGSKZSYAHPQGQEE-UHFFFAOYSA-N
XLogP0.94
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.34
LogP ≤ 50.94
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]ethyl]carbamate
CID 111365799
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111343722
tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111544502
2-[[[(2-methoxy-3,3-dimethylbutyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111548401
2-[[(3-butoxypropylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111240081
N,N-dimethyl-2-[[(4-methylsulfanylbutylamino)-(prop-2-enylamino)methylidene]amino]acetamide
CID 111627682
2-[[(5,5-dimethylhexan-2-ylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043917
N,N-dimethyl-2-[[(2-phenoxyethylamino)-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111006148
2-[[(2,2-dimethylheptylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044918
tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111654866
N,N-dimethyl-2-[[(2-piperidin-1-ylethylamino)-(prop-2-enylamino)methylidene]amino]acetamide
CID 111364813
N,N-dimethyl-2-[[(2-phenylethylamino)-(prop-2-enylamino)methylidene]amino]acetamide
CID 111134445

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111363838) is tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is C=CCN/C(=N\CC(=O)N(C)C)NCCNC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is GSKZSYAHPQGQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O3.HI/c1-7-8-16-13(19-11-12(21)20(5)6)17-9-10-18-14(22)23-15(2,3)4;/h7H,1,8-11H2,2-6H3,(H,18,22)(H2,16,17,19);1H.
What are the key properties of tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 455.34 g/mol, XLogP of 0.94, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111363838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).