tert-butyl N-[1-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide

C20H36IN5O2 — CID 111828420

IUPACtert-butyl N-[1-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide
SMILESCCN/C(=N\CC(NC(=O)OC(C)(C)C)C(C)C)NCCc1ccccn1.I
InChIInChI=1S/C20H35N5O2.HI/c1-7-21-18(23-13-11-16-10-8-9-12-22-16)24-14-17(15(2)3)25-19(26)27-20(4,5)6;/h8-10,12,15,17H,7,11,13-14H2,1-6H3,(H,25,26)(H2,21,23,24);1H
InChIKeyBPDKUSHOCXIAFG-UHFFFAOYSA-N
MW505.45 g/mol
LogP3.35
Rot. Bonds8

About tert-butyl N-[1-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide

tert-butyl N-[1-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide (PubChem CID 111828420) has the molecular formula C20H36IN5O2 and a molecular weight of 505.45 g/mol. Its IUPAC name is tert-butyl N-[1-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[1-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide
PubChem CID111828420
Molecular FormulaC20H36IN5O2
Molecular Weight505.45 g/mol
Exact Mass505.19
IUPAC Nametert-butyl N-[1-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide
SMILESCCN/C(=N\CC(NC(=O)OC(C)(C)C)C(C)C)NCCc1ccccn1.I
InChIInChI=1S/C20H35N5O2.HI/c1-7-21-18(23-13-11-16-10-8-9-12-22-16)24-14-17(15(2)3)25-19(26)27-20(4,5)6;/h8-10,12,15,17H,7,11,13-14H2,1-6H3,(H,25,26)(H2,21,23,24);1H
InChIKeyBPDKUSHOCXIAFG-UHFFFAOYSA-N
XLogP3.35
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.45
LogP ≤ 53.35
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[1-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide (CID 111828420) is tert-butyl N-[1-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[1-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[1-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide is CCN/C(=N\CC(NC(=O)OC(C)(C)C)C(C)C)NCCc1ccccn1.I.
What is the InChIKey of tert-butyl N-[1-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide?
The InChIKey is BPDKUSHOCXIAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O2.HI/c1-7-21-18(23-13-11-16-10-8-9-12-22-16)24-14-17(15(2)3)25-19(26)27-20(4,5)6;/h8-10,12,15,17H,7,11,13-14H2,1-6H3,(H,25,26)(H2,21,23,24);1H.
What are the key properties of tert-butyl N-[1-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide?
tert-butyl N-[1-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide has a molecular weight of 505.45 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide is sourced from PubChem (CID 111828420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).