N-tert-butyl-2-[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide

C16H34IN5O2 — CID 110972314

IUPACN-tert-butyl-2-[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCCCN1CCOCC1.I
InChIInChI=1S/C16H33N5O2.HI/c1-5-17-15(19-13-14(22)20-16(2,3)4)18-7-6-8-21-9-11-23-12-10-21;/h5-13H2,1-4H3,(H,20,22)(H2,17,18,19);1H
InChIKeyDWVKSYOVDCRQBT-UHFFFAOYSA-N
MW455.39 g/mol
LogP0.80
Rot. Bonds7

About N-tert-butyl-2-[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide

N-tert-butyl-2-[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110972314) has the molecular formula C16H34IN5O2 and a molecular weight of 455.39 g/mol. Its IUPAC name is N-tert-butyl-2-[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID110972314
Molecular FormulaC16H34IN5O2
Molecular Weight455.39 g/mol
Exact Mass455.18
IUPAC NameN-tert-butyl-2-[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCCCN1CCOCC1.I
InChIInChI=1S/C16H33N5O2.HI/c1-5-17-15(19-13-14(22)20-16(2,3)4)18-7-6-8-21-9-11-23-12-10-21;/h5-13H2,1-4H3,(H,20,22)(H2,17,18,19);1H
InChIKeyDWVKSYOVDCRQBT-UHFFFAOYSA-N
XLogP0.80
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 50.80
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'}

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Related Compounds

N-tert-butyl-2-[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide
CID 110972315
N-tert-butyl-2-[[ethylamino-(2-morpholin-4-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111187528
2-[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]-N-propylacetamide
CID 110972655
1-[4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111383223
N-tert-butyl-2-[[[3-(3,5-dimethylpiperidin-1-yl)propylamino]-(ethylamino)methylidene]amino]acetamide
CID 111385728
2-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide
CID 111382697
N-tert-butyl-2-[[ethylamino-[4-(4-phenylpiperazin-1-yl)butylamino]methylidene]amino]acetamide
CID 111383323
2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111324671
N-tert-butyl-2-[[ethylamino-(2-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide
CID 111021502
N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide
CID 111494285
N-tert-butyl-2-[[ethylamino-[3-(oxan-4-yloxy)propylamino]methylidene]amino]acetamide
CID 111667194
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-(4-morpholin-4-ylbutyl)guanidine
CID 111314856

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide (CID 110972314) is N-tert-butyl-2-[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide is CCN/C(=N\CC(=O)NC(C)(C)C)NCCCN1CCOCC1.I.
What is the InChIKey of N-tert-butyl-2-[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is DWVKSYOVDCRQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5O2.HI/c1-5-17-15(19-13-14(22)20-16(2,3)4)18-7-6-8-21-9-11-23-12-10-21;/h5-13H2,1-4H3,(H,20,22)(H2,17,18,19);1H.
What are the key properties of N-tert-butyl-2-[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 455.39 g/mol, XLogP of 0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110972314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).