tert-butyl N-[2-[[[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide

C22H43IN6O3 — CID 109392805

IUPACtert-butyl N-[2-[[[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
SMILESCCCN(CC/N=C(\NCC)N1CCN(CC(=O)NC2CC2)CC1)C(=O)OC(C)(C)C.I
InChIInChI=1S/C22H42N6O3.HI/c1-6-11-28(21(30)31-22(3,4)5)12-10-24-20(23-7-2)27-15-13-26(14-16-27)17-19(29)25-18-8-9-18;/h18H,6-17H2,1-5H3,(H,23,24)(H,25,29);1H
InChIKeyFNCHSFOBPMBMDE-UHFFFAOYSA-N
MW566.53 g/mol
LogP2.11
Rot. Bonds9

About tert-butyl N-[2-[[[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide

tert-butyl N-[2-[[[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide (PubChem CID 109392805) has the molecular formula C22H43IN6O3 and a molecular weight of 566.53 g/mol. Its IUPAC name is tert-butyl N-[2-[[[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
PubChem CID109392805
Molecular FormulaC22H43IN6O3
Molecular Weight566.53 g/mol
Exact Mass566.24
IUPAC Nametert-butyl N-[2-[[[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
SMILESCCCN(CC/N=C(\NCC)N1CCN(CC(=O)NC2CC2)CC1)C(=O)OC(C)(C)C.I
InChIInChI=1S/C22H42N6O3.HI/c1-6-11-28(21(30)31-22(3,4)5)12-10-24-20(23-7-2)27-15-13-26(14-16-27)17-19(29)25-18-8-9-18;/h18H,6-17H2,1-5H3,(H,23,24)(H,25,29);1H
InChIKeyFNCHSFOBPMBMDE-UHFFFAOYSA-N
XLogP2.11
TPSA89.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.53
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

tert-butyl N-[2-[[ethylamino-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109394286
tert-butyl N-[2-[[[[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate
CID 109395249
tert-butyl N-[2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate
CID 109395772
tert-butyl N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-N-propylcarbamate
CID 109391676
tert-butyl N-[2-[[ethylamino-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109395657
tert-butyl N-ethyl-N-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]carbamate
CID 110956280
tert-butyl N-[2-[[N'-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109394290
tert-butyl N-[2-[[ethylamino-[[1-(2-propan-2-yloxyethyl)piperidin-4-yl]amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109395755
N-cyclopropyl-2-[4-[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]piperazin-1-yl]acetamide
CID 111499727
tert-butyl N-ethyl-N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide
CID 111300928
N-cyclopropyl-4-[[ethylamino-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methylidene]amino]butanamide;hydroiodide
CID 111412071
tert-butyl 4-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 110956629

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide (CID 109392805) is tert-butyl N-[2-[[[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide is CCCN(CC/N=C(\NCC)N1CCN(CC(=O)NC2CC2)CC1)C(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[2-[[[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide?
The InChIKey is FNCHSFOBPMBMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N6O3.HI/c1-6-11-28(21(30)31-22(3,4)5)12-10-24-20(23-7-2)27-15-13-26(14-16-27)17-19(29)25-18-8-9-18;/h18H,6-17H2,1-5H3,(H,23,24)(H,25,29);1H.
What are the key properties of tert-butyl N-[2-[[[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide?
tert-butyl N-[2-[[[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide has a molecular weight of 566.53 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide is sourced from PubChem (CID 109392805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).