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

C19H37N5O3 — CID 109391206

IUPACtert-butyl N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CC/N=C(\NCC)N1CCN(C(C)=O)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H37N5O3/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)
InChIKeyACRICVYTUPVTBQ-UHFFFAOYSA-N
MW383.54 g/mol
LogP1.76
Rot. Bonds6

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

tert-butyl N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate (PubChem CID 109391206) has the molecular formula C19H37N5O3 and a molecular weight of 383.54 g/mol. Its IUPAC name is tert-butyl N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate
PubChem CID109391206
Molecular FormulaC19H37N5O3
Molecular Weight383.54 g/mol
Exact Mass383.29
IUPAC Nametert-butyl N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CC/N=C(\NCC)N1CCN(C(C)=O)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H37N5O3/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)
InChIKeyACRICVYTUPVTBQ-UHFFFAOYSA-N
XLogP1.76
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 51.76
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'}

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Related Compounds

tert-butyl (8aS)-3-(2-methylpropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 97056179
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
CID 109376313
tert-butyl N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]carbamate
CID 109378750
tert-butyl N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]carbamate
CID 109379262
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate (CID 109391206) is tert-butyl N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate is CCCN(CC/N=C(\NCC)N1CCN(C(C)=O)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate?
The InChIKey is ACRICVYTUPVTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O3/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).
What are the key properties of tert-butyl N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate?
tert-butyl N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate has a molecular weight of 383.54 g/mol, XLogP of 1.76, 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 is sourced from PubChem (CID 109391206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).