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

C19H38IN5O3 — CID 109391205

IUPACtert-butyl N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
SMILESCCCN(CC/N=C(\NCC)N1CCN(C(C)=O)CC1)C(=O)OC(C)(C)C.I
InChIInChI=1S/C19H37N5O3.HI/c1-7-10-24(18(26)27-19(4,5)6)11-9-21-17(20-8-2)23-14-12-22(13-15-23)16(3)25;/h7-15H2,1-6H3,(H,20,21);1H
InChIKeyWFZGMFLIZRHYQN-UHFFFAOYSA-N
MW511.45 g/mol
LogP2.38
Rot. Bonds6

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

tert-butyl N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide (PubChem CID 109391205) has the molecular formula C19H38IN5O3 and a molecular weight of 511.45 g/mol. Its IUPAC name is tert-butyl N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
PubChem CID109391205
Molecular FormulaC19H38IN5O3
Molecular Weight511.45 g/mol
Exact Mass511.20
IUPAC Nametert-butyl N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
SMILESCCCN(CC/N=C(\NCC)N1CCN(C(C)=O)CC1)C(=O)OC(C)(C)C.I
InChIInChI=1S/C19H37N5O3.HI/c1-7-10-24(18(26)27-19(4,5)6)11-9-21-17(20-8-2)23-14-12-22(13-15-23)16(3)25;/h7-15H2,1-6H3,(H,20,21);1H
InChIKeyWFZGMFLIZRHYQN-UHFFFAOYSA-N
XLogP2.38
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.45
LogP ≤ 52.38
H-Bond Donors ≤ 51
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

tert-butyl N-methyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109376192
tert-butyl N-methyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate
CID 109376193
tert-butyl N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]carbamate;hydroiodide
CID 109376312
tert-butyl N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide
CID 109378749
tert-butyl N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]carbamate;hydroiodide
CID 109379261
Tert-butyl 4-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 109471924
Tert-butyl 4-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]piperazine-1-carboxylate
CID 109471925
tert-butyl 4-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 109472528
tert-butyl 4-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate
CID 109472529
tert-butyl 4-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 109473120
tert-butyl 4-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate
CID 109473121
tert-butyl N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109473324

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide (CID 109391205) is tert-butyl N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide is CCCN(CC/N=C(\NCC)N1CCN(C(C)=O)CC1)C(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide?
The InChIKey is WFZGMFLIZRHYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O3.HI/c1-7-10-24(18(26)27-19(4,5)6)11-9-21-17(20-8-2)23-14-12-22(13-15-23)16(3)25;/h7-15H2,1-6H3,(H,20,21);1H.
What are the key properties of tert-butyl N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide?
tert-butyl N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide has a molecular weight of 511.45 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide is sourced from PubChem (CID 109391205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).