N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C16H29F3N4O — CID 109376497

IUPACN-[[1-(2-methoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC1(CCOC)CC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H29F3N4O/c1-13(16(17,18)19)22-7-9-23(10-8-22)14(20-2)21-12-15(4-5-15)6-11-24-3/h13H,4-12H2,1-3H3,(H,20,21)
InChIKeyJIUWAXBUQWHGMQ-UHFFFAOYSA-N
MW350.43 g/mol
LogP1.95
Rot. Bonds6

About N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376497) has the molecular formula C16H29F3N4O and a molecular weight of 350.43 g/mol. Its IUPAC name is N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[[1-(2-methoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376497
Molecular FormulaC16H29F3N4O
Molecular Weight350.43 g/mol
Exact Mass350.23
IUPAC NameN-[[1-(2-methoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC1(CCOC)CC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H29F3N4O/c1-13(16(17,18)19)22-7-9-23(10-8-22)14(20-2)21-12-15(4-5-15)6-11-24-3/h13H,4-12H2,1-3H3,(H,20,21)
InChIKeyJIUWAXBUQWHGMQ-UHFFFAOYSA-N
XLogP1.95
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376496
N-(3-methoxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376460
N,N-dimethyl-1-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 109376556
N'-methyl-N-(3-propan-2-yloxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377145
N-(2-methoxy-3,3-dimethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376992
N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377140
N'-methyl-N-(3-methylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377596
N-[2-[ethyl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379330
methyl 5-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]pentanoate
CID 109377153
N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376225
methyl 5-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]pentanoate;hydroiodide
CID 109377152
1-[[1-(2-methoxyethyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474230

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376497) is N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCC1(CCOC)CC1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is JIUWAXBUQWHGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4O/c1-13(16(17,18)19)22-7-9-23(10-8-22)14(20-2)21-12-15(4-5-15)6-11-24-3/h13H,4-12H2,1-3H3,(H,20,21).
What are the key properties of N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 350.43 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).