ethyl N-[1-cyclopropyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide

C17H31F3IN5O2 — CID 109376552

IUPACethyl N-[1-cyclopropyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCOC(=O)NC(CN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1)C1CC1.I
InChIInChI=1S/C17H30F3N5O2.HI/c1-4-27-16(26)23-14(13-5-6-13)11-22-15(21-3)25-9-7-24(8-10-25)12(2)17(18,19)20;/h12-14H,4-11H2,1-3H3,(H,21,22)(H,23,26);1H
InChIKeyVMAOOPWSIGDNOI-UHFFFAOYSA-N
MW521.37 g/mol
LogP2.27
Rot. Bonds6

About ethyl N-[1-cyclopropyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide

ethyl N-[1-cyclopropyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 109376552) has the molecular formula C17H31F3IN5O2 and a molecular weight of 521.37 g/mol. Its IUPAC name is ethyl N-[1-cyclopropyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nameethyl N-[1-cyclopropyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID109376552
Molecular FormulaC17H31F3IN5O2
Molecular Weight521.37 g/mol
Exact Mass521.15
IUPAC Nameethyl N-[1-cyclopropyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCOC(=O)NC(CN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1)C1CC1.I
InChIInChI=1S/C17H30F3N5O2.HI/c1-4-27-16(26)23-14(13-5-6-13)11-22-15(21-3)25-9-7-24(8-10-25)12(2)17(18,19)20;/h12-14H,4-11H2,1-3H3,(H,21,22)(H,23,26);1H
InChIKeyVMAOOPWSIGDNOI-UHFFFAOYSA-N
XLogP2.27
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.37
LogP ≤ 52.27
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'}, {'alert_name': 'iodine', '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
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
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
ethyl N-[1-cyclopropyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]carbamate
CID 109377691
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 3-[[N'-methyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466971
tert-butyl 2-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109471158
tert-butyl 2-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 109471159
ethyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 109471356
ethyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate
CID 109471357

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-cyclopropyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of 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) is ethyl N-[1-cyclopropyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for ethyl N-[1-cyclopropyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for ethyl N-[1-cyclopropyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide is CCOC(=O)NC(CN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1)C1CC1.I.
What is the InChIKey of ethyl N-[1-cyclopropyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is VMAOOPWSIGDNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F3N5O2.HI/c1-4-27-16(26)23-14(13-5-6-13)11-22-15(21-3)25-9-7-24(8-10-25)12(2)17(18,19)20;/h12-14H,4-11H2,1-3H3,(H,21,22)(H,23,26);1H.
What are the key properties of ethyl N-[1-cyclopropyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide?
ethyl N-[1-cyclopropyl-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 521.37 g/mol, XLogP of 2.27, 6 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-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 109376552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).