N-tert-butyl-2-[[[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide

C22H36IN5O3 — CID 111385283

IUPACN-tert-butyl-2-[[[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCCc1ccc(OCC(=O)NC2CC2)cc1.I
InChIInChI=1S/C22H35N5O3.HI/c1-5-23-21(25-14-19(28)27-22(2,3)4)24-13-12-16-6-10-18(11-7-16)30-15-20(29)26-17-8-9-17;/h6-7,10-11,17H,5,8-9,12-15H2,1-4H3,(H,26,29)(H,27,28)(H2,23,24,25);1H
InChIKeySQTFTQLODMYQMD-UHFFFAOYSA-N
MW545.47 g/mol
LogP1.97
Rot. Bonds10

About N-tert-butyl-2-[[[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide

N-tert-butyl-2-[[[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111385283) has the molecular formula C22H36IN5O3 and a molecular weight of 545.47 g/mol. Its IUPAC name is N-tert-butyl-2-[[[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID111385283
Molecular FormulaC22H36IN5O3
Molecular Weight545.47 g/mol
Exact Mass545.19
IUPAC NameN-tert-butyl-2-[[[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCCc1ccc(OCC(=O)NC2CC2)cc1.I
InChIInChI=1S/C22H35N5O3.HI/c1-5-23-21(25-14-19(28)27-22(2,3)4)24-13-12-16-6-10-18(11-7-16)30-15-20(29)26-17-8-9-17;/h6-7,10-11,17H,5,8-9,12-15H2,1-4H3,(H,26,29)(H,27,28)(H2,23,24,25);1H
InChIKeySQTFTQLODMYQMD-UHFFFAOYSA-N
XLogP1.97
TPSA103.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.47
LogP ≤ 51.97
H-Bond Donors ≤ 54
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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Related Compounds

N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111608231
N-cyclopropyl-2-[4-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]phenoxy]acetamide
CID 111130382
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(3-phenoxypropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111418572
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111636773
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111943365
2-[[[2-(4-tert-butylphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide
CID 111891963
N-cyclopropyl-2-[[ethylamino-[2-[4-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111295894
2-[4-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111883012
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 109419596
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111188438
2-[4-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide
CID 111175579
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111362741

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide (CID 111385283) is N-tert-butyl-2-[[[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide is CCN/C(=N\CC(=O)NC(C)(C)C)NCCc1ccc(OCC(=O)NC2CC2)cc1.I.
What is the InChIKey of N-tert-butyl-2-[[[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is SQTFTQLODMYQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O3.HI/c1-5-23-21(25-14-19(28)27-22(2,3)4)24-13-12-16-6-10-18(11-7-16)30-15-20(29)26-17-8-9-17;/h6-7,10-11,17H,5,8-9,12-15H2,1-4H3,(H,26,29)(H,27,28)(H2,23,24,25);1H.
What are the key properties of N-tert-butyl-2-[[[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 545.47 g/mol, XLogP of 1.97, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111385283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).