N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide

C16H29F3IN5O — CID 109376866

IUPACN-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)C1CC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H28F3N5O.HI/c1-3-20-15(22-7-6-21-14(25)13-4-5-13)24-10-8-23(9-11-24)12(2)16(17,18)19;/h12-13H,3-11H2,1-2H3,(H,20,22)(H,21,25);1H
InChIKeyHROPIUFNBQJKBM-UHFFFAOYSA-N
MW491.34 g/mol
LogP1.66
Rot. Bonds6

About N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide

N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide (PubChem CID 109376866) has the molecular formula C16H29F3IN5O and a molecular weight of 491.34 g/mol. Its IUPAC name is N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
PubChem CID109376866
Molecular FormulaC16H29F3IN5O
Molecular Weight491.34 g/mol
Exact Mass491.14
IUPAC NameN-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)C1CC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H28F3N5O.HI/c1-3-20-15(22-7-6-21-14(25)13-4-5-13)24-10-8-23(9-11-24)12(2)16(17,18)19;/h12-13H,3-11H2,1-2H3,(H,20,22)(H,21,25);1H
InChIKeyHROPIUFNBQJKBM-UHFFFAOYSA-N
XLogP1.66
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.34
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 109376106
3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide
CID 109376107
2,2-dimethyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide;hydroiodide
CID 109376194
2,2-dimethyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
CID 109376195
3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109376348
N-tert-butyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 109376350
N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 109376378
N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 109376379
N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 109376504
N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide
CID 109376505
N,N-dimethyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
CID 109376576
2-methyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide;hydroiodide
CID 109376650

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The IUPAC name of N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide (CID 109376866) is N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The canonical SMILES for N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide is CCN/C(=N\CCNC(=O)C1CC1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The InChIKey is HROPIUFNBQJKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3N5O.HI/c1-3-20-15(22-7-6-21-14(25)13-4-5-13)24-10-8-23(9-11-24)12(2)16(17,18)19;/h12-13H,3-11H2,1-2H3,(H,20,22)(H,21,25);1H.
What are the key properties of N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide has a molecular weight of 491.34 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide is sourced from PubChem (CID 109376866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).