ethyl N-[1-cyclopropyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]carbamate

C18H32F3N5O2 — CID 109377691

IUPACethyl N-[1-cyclopropyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]carbamate
SMILESCCN/C(=N\CC(NC(=O)OCC)C1CC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H32F3N5O2/c1-4-22-16(23-12-15(14-6-7-14)24-17(27)28-5-2)26-10-8-25(9-11-26)13(3)18(19,20)21/h13-15H,4-12H2,1-3H3,(H,22,23)(H,24,27)
InChIKeyBLPZJMIAVPVHFR-UHFFFAOYSA-N
MW407.48 g/mol
LogP2.05
Rot. Bonds7

About ethyl N-[1-cyclopropyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]carbamate

ethyl N-[1-cyclopropyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]carbamate (PubChem CID 109377691) has the molecular formula C18H32F3N5O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is ethyl N-[1-cyclopropyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-cyclopropyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]carbamate
PubChem CID109377691
Molecular FormulaC18H32F3N5O2
Molecular Weight407.48 g/mol
Exact Mass407.25
IUPAC Nameethyl N-[1-cyclopropyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]carbamate
SMILESCCN/C(=N\CC(NC(=O)OCC)C1CC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H32F3N5O2/c1-4-22-16(23-12-15(14-6-7-14)24-17(27)28-5-2)26-10-8-25(9-11-26)13(3)18(19,20)21/h13-15H,4-12H2,1-3H3,(H,22,23)(H,24,27)
InChIKeyBLPZJMIAVPVHFR-UHFFFAOYSA-N
XLogP2.05
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 52.05
H-Bond Donors ≤ 52
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

ethyl N-[1-cyclopropyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109376552
ethyl N-[1-cyclopropyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate
CID 109376553
tert-butyl 4-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109376706
tert-butyl 4-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]piperidine-1-carboxylate
CID 109376707
Tert-butyl 3-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate
CID 109377325
ethyl N-[4-methyl-1-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]pentan-2-yl]carbamate;hydroiodide
CID 109377550
ethyl N-[4-methyl-1-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]pentan-2-yl]carbamate
CID 109377551
ethyl N-[1-cyclopropyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide
CID 109377690
tert-butyl 3-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]piperidine-1-carboxylate
CID 109378289
Tert-butyl 4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109379459
Tert-butyl 4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate
CID 109379460
tert-butyl N-[2-[[N-[1-(2,2-difluoroethyl)piperidin-4-yl]-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109394972

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-cyclopropyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]carbamate?
The IUPAC name of ethyl N-[1-cyclopropyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]carbamate (CID 109377691) is ethyl N-[1-cyclopropyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]carbamate.
What is the SMILES notation for ethyl N-[1-cyclopropyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]carbamate?
The canonical SMILES for ethyl N-[1-cyclopropyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]carbamate is CCN/C(=N\CC(NC(=O)OCC)C1CC1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of ethyl N-[1-cyclopropyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]carbamate?
The InChIKey is BLPZJMIAVPVHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32F3N5O2/c1-4-22-16(23-12-15(14-6-7-14)24-17(27)28-5-2)26-10-8-25(9-11-26)13(3)18(19,20)21/h13-15H,4-12H2,1-3H3,(H,22,23)(H,24,27).
What are the key properties of ethyl N-[1-cyclopropyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]carbamate?
ethyl N-[1-cyclopropyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]carbamate has a molecular weight of 407.48 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-cyclopropyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]carbamate is sourced from PubChem (CID 109377691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).