N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C21H30ClF3N4O — CID 109377637

IUPACN-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC1(c2cccc(Cl)c2)CCOCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C21H30ClF3N4O/c1-16(21(23,24)25)28-8-10-29(11-9-28)19(26-2)27-15-20(6-12-30-13-7-20)17-4-3-5-18(22)14-17/h3-5,14,16H,6-13,15H2,1-2H3,(H,26,27)
InChIKeyGOAWCNLBBRBXPJ-UHFFFAOYSA-N
MW446.95 g/mol
LogP3.53
Rot. Bonds4

About N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109377637) has the molecular formula C21H30ClF3N4O and a molecular weight of 446.95 g/mol. Its IUPAC name is N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109377637
Molecular FormulaC21H30ClF3N4O
Molecular Weight446.95 g/mol
Exact Mass446.21
IUPAC NameN-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC1(c2cccc(Cl)c2)CCOCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C21H30ClF3N4O/c1-16(21(23,24)25)28-8-10-29(11-9-28)19(26-2)27-15-20(6-12-30-13-7-20)17-4-3-5-18(22)14-17/h3-5,14,16H,6-13,15H2,1-2H3,(H,26,27)
InChIKeyGOAWCNLBBRBXPJ-UHFFFAOYSA-N
XLogP3.53
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.95
LogP ≤ 53.53
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-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377636
N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733295
N-[2-(3-chlorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378637
(2R)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methylbutanamide
CID 94643933
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111081178
N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742343
(2R)-2-amino-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]propanamide;hydrochloride
CID 119303940
N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methylpropan-2-amine
CID 62595127
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111233287
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210174
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111185568
N-[2-(4-chlorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376211

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109377637) is N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCC1(c2cccc(Cl)c2)CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is GOAWCNLBBRBXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClF3N4O/c1-16(21(23,24)25)28-8-10-29(11-9-28)19(26-2)27-15-20(6-12-30-13-7-20)17-4-3-5-18(22)14-17/h3-5,14,16H,6-13,15H2,1-2H3,(H,26,27).
What are the key properties of N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 446.95 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109377637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).