N-tert-butyl-2-[[[4-(diethylamino)butylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide

C17H38IN5O — CID 111385375

IUPACN-tert-butyl-2-[[[4-(diethylamino)butylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCCCCN(CC)CC.I
InChIInChI=1S/C17H37N5O.HI/c1-7-18-16(20-14-15(23)21-17(4,5)6)19-12-10-11-13-22(8-2)9-3;/h7-14H2,1-6H3,(H,21,23)(H2,18,19,20);1H
InChIKeyYPYAOJXWBISMRE-UHFFFAOYSA-N
MW455.43 g/mol
LogP2.20
Rot. Bonds10

About N-tert-butyl-2-[[[4-(diethylamino)butylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide

N-tert-butyl-2-[[[4-(diethylamino)butylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111385375) has the molecular formula C17H38IN5O and a molecular weight of 455.43 g/mol. Its IUPAC name is N-tert-butyl-2-[[[4-(diethylamino)butylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[[4-(diethylamino)butylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID111385375
Molecular FormulaC17H38IN5O
Molecular Weight455.43 g/mol
Exact Mass455.21
IUPAC NameN-tert-butyl-2-[[[4-(diethylamino)butylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCCCCN(CC)CC.I
InChIInChI=1S/C17H37N5O.HI/c1-7-18-16(20-14-15(23)21-17(4,5)6)19-12-10-11-13-22(8-2)9-3;/h7-14H2,1-6H3,(H,21,23)(H2,18,19,20);1H
InChIKeyYPYAOJXWBISMRE-UHFFFAOYSA-N
XLogP2.20
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[[[2-(diethylamino)ethylamino]-(ethylamino)methylidene]amino]acetamide
CID 111384845
N-tert-butyl-2-[[ethylamino-[2-[ethyl(propyl)amino]ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111839588
N-tert-butyl-2-[[ethylamino-[2-[ethyl(propyl)amino]ethylamino]methylidene]amino]acetamide
CID 111839589
N-tert-butyl-2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111691765
N-tert-butyl-2-[[ethylamino(propylamino)methylidene]amino]acetamide
CID 111226095
N-tert-butyl-2-[[ethylamino-[2-[methyl(propan-2-yl)amino]ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111384760
tert-butyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111831685
N-tert-butyl-2-[[(3-cyclopentylpropylamino)-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111382741
N-tert-butyl-2-[[ethylamino-(3-methylbutylamino)methylidene]amino]acetamide;hydroiodide
CID 110978288
2-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]-N-tert-butylacetamide
CID 111383862
N-tert-butyl-2-[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide
CID 110972314
N-tert-butyl-2-[[ethylamino-[4-(4-methyl-1,3-thiazol-2-yl)butylamino]methylidene]amino]acetamide;hydroiodide
CID 111385587

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[[4-(diethylamino)butylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[[4-(diethylamino)butylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide (CID 111385375) is N-tert-butyl-2-[[[4-(diethylamino)butylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[[4-(diethylamino)butylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[[4-(diethylamino)butylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide is CCN/C(=N\CC(=O)NC(C)(C)C)NCCCCN(CC)CC.I.
What is the InChIKey of N-tert-butyl-2-[[[4-(diethylamino)butylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is YPYAOJXWBISMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N5O.HI/c1-7-18-16(20-14-15(23)21-17(4,5)6)19-12-10-11-13-22(8-2)9-3;/h7-14H2,1-6H3,(H,21,23)(H2,18,19,20);1H.
What are the key properties of N-tert-butyl-2-[[[4-(diethylamino)butylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[[4-(diethylamino)butylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 455.43 g/mol, XLogP of 2.20, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[[4-(diethylamino)butylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111385375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).