tert-butyl N-[3-[[[2-(2,2-dimethylpropanoylamino)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide

C18H38IN5O3 — CID 111886232

IUPACtert-butyl N-[3-[[[2-(2,2-dimethylpropanoylamino)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)OC(C)(C)C)NCCNC(=O)C(C)(C)C.I
InChIInChI=1S/C18H37N5O3.HI/c1-8-19-15(22-13-12-20-14(24)17(2,3)4)21-10-9-11-23-16(25)26-18(5,6)7;/h8-13H2,1-7H3,(H,20,24)(H,23,25)(H2,19,21,22);1H
InChIKeyDSIZNXWFFJTEKX-UHFFFAOYSA-N
MW499.44 g/mol
LogP2.24
Rot. Bonds8

About tert-butyl N-[3-[[[2-(2,2-dimethylpropanoylamino)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[[2-(2,2-dimethylpropanoylamino)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide (PubChem CID 111886232) has the molecular formula C18H38IN5O3 and a molecular weight of 499.44 g/mol. Its IUPAC name is tert-butyl N-[3-[[[2-(2,2-dimethylpropanoylamino)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[[2-(2,2-dimethylpropanoylamino)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
PubChem CID111886232
Molecular FormulaC18H38IN5O3
Molecular Weight499.44 g/mol
Exact Mass499.20
IUPAC Nametert-butyl N-[3-[[[2-(2,2-dimethylpropanoylamino)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)OC(C)(C)C)NCCNC(=O)C(C)(C)C.I
InChIInChI=1S/C18H37N5O3.HI/c1-8-19-15(22-13-12-20-14(24)17(2,3)4)21-10-9-11-23-16(25)26-18(5,6)7;/h8-13H2,1-7H3,(H,20,24)(H,23,25)(H2,19,21,22);1H
InChIKeyDSIZNXWFFJTEKX-UHFFFAOYSA-N
XLogP2.24
TPSA103.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 52.24
H-Bond Donors ≤ 54
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'}

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Related Compounds

tert-butyl N-[2-[[N'-[2-(2,2-dimethylpropanoylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111884011
tert-butyl N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]carbamate
CID 111150576
tert-butyl N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111129883
tert-butyl N-[3-[[ethylamino-[2-(2-methylpropanoylamino)ethylamino]methylidene]amino]propyl]carbamate
CID 111887387
tert-butyl N-[3-[[ethylamino-(2-ethylsulfonylethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111887382
tert-butyl N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111240918
tert-butyl N-[2-[[N'-(2-acetamidoethyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884006
tert-butyl N-[3-[[[3-(diethylamino)propylamino]-(ethylamino)methylidene]amino]propyl]carbamate
CID 111887623
tert-butyl N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111248908
tert-butyl N-[2-[[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884320
tert-butyl N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate
CID 111626194
tert-butyl N-[3-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111886488

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[[2-(2,2-dimethylpropanoylamino)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[[2-(2,2-dimethylpropanoylamino)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide (CID 111886232) is tert-butyl N-[3-[[[2-(2,2-dimethylpropanoylamino)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[[2-(2,2-dimethylpropanoylamino)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[[2-(2,2-dimethylpropanoylamino)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide is CCN/C(=N\CCCNC(=O)OC(C)(C)C)NCCNC(=O)C(C)(C)C.I.
What is the InChIKey of tert-butyl N-[3-[[[2-(2,2-dimethylpropanoylamino)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide?
The InChIKey is DSIZNXWFFJTEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5O3.HI/c1-8-19-15(22-13-12-20-14(24)17(2,3)4)21-10-9-11-23-16(25)26-18(5,6)7;/h8-13H2,1-7H3,(H,20,24)(H,23,25)(H2,19,21,22);1H.
What are the key properties of tert-butyl N-[3-[[[2-(2,2-dimethylpropanoylamino)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[[2-(2,2-dimethylpropanoylamino)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide has a molecular weight of 499.44 g/mol, XLogP of 2.24, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[[2-(2,2-dimethylpropanoylamino)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111886232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).