N-tert-butyl-2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide

C18H40IN5O — CID 111691765

IUPACN-tert-butyl-2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCCCN(C(C)C)C(C)C.I
InChIInChI=1S/C18H39N5O.HI/c1-9-19-17(21-13-16(24)22-18(6,7)8)20-11-10-12-23(14(2)3)15(4)5;/h14-15H,9-13H2,1-8H3,(H,22,24)(H2,19,20,21);1H
InChIKeyJXAMLODKTPVFAA-UHFFFAOYSA-N
MW469.46 g/mol
LogP2.58
Rot. Bonds9

About N-tert-butyl-2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide

N-tert-butyl-2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111691765) has the molecular formula C18H40IN5O and a molecular weight of 469.46 g/mol. Its IUPAC name is N-tert-butyl-2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID111691765
Molecular FormulaC18H40IN5O
Molecular Weight469.46 g/mol
Exact Mass469.23
IUPAC NameN-tert-butyl-2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCCCN(C(C)C)C(C)C.I
InChIInChI=1S/C18H39N5O.HI/c1-9-19-17(21-13-16(24)22-18(6,7)8)20-11-10-12-23(14(2)3)15(4)5;/h14-15H,9-13H2,1-8H3,(H,22,24)(H2,19,20,21);1H
InChIKeyJXAMLODKTPVFAA-UHFFFAOYSA-N
XLogP2.58
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 52.58
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-[[ethylamino-[2-[methyl(propan-2-yl)amino]ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111384760
N-tert-butyl-2-[[[4-(diethylamino)butylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111385375
N-tert-butyl-2-[[ethylamino-(3-methylbutylamino)methylidene]amino]acetamide;hydroiodide
CID 110978288
N-tert-butyl-2-[[ethylamino(propylamino)methylidene]amino]acetamide
CID 111226095
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-[[(3-cyclopentylpropylamino)-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111382741
N-tert-butyl-2-[[ethylamino-[2-[ethyl(propyl)amino]ethylamino]methylidene]amino]acetamide
CID 111839589
N-tert-butyl-2-[[ethylamino-[2-(3-methylbutoxy)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111383495
2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111691783
tert-butyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111831685
tert-butyl 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetate
CID 111783274

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide (CID 111691765) is N-tert-butyl-2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide is CCN/C(=N\CC(=O)NC(C)(C)C)NCCCN(C(C)C)C(C)C.I.
What is the InChIKey of N-tert-butyl-2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is JXAMLODKTPVFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N5O.HI/c1-9-19-17(21-13-16(24)22-18(6,7)8)20-11-10-12-23(14(2)3)15(4)5;/h14-15H,9-13H2,1-8H3,(H,22,24)(H2,19,20,21);1H.
What are the key properties of N-tert-butyl-2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 469.46 g/mol, XLogP of 2.58, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111691765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).