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

C19H29F3N4O2 — CID 109377039

IUPACN-[2-(2-methoxyphenoxy)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC(C)Oc1ccccc1OC)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C19H29F3N4O2/c1-14(28-17-8-6-5-7-16(17)27-4)13-24-18(23-3)26-11-9-25(10-12-26)15(2)19(20,21)22/h5-8,14-15H,9-13H2,1-4H3,(H,23,24)
InChIKeyYTPAMLJKYHCUHV-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.61
Rot. Bonds6

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

N-[2-(2-methoxyphenoxy)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109377039) has the molecular formula C19H29F3N4O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is N-[2-(2-methoxyphenoxy)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(2-methoxyphenoxy)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109377039
Molecular FormulaC19H29F3N4O2
Molecular Weight402.46 g/mol
Exact Mass402.22
IUPAC NameN-[2-(2-methoxyphenoxy)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC(C)Oc1ccccc1OC)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C19H29F3N4O2/c1-14(28-17-8-6-5-7-16(17)27-4)13-24-18(23-3)26-11-9-25(10-12-26)15(2)19(20,21)22/h5-8,14-15H,9-13H2,1-4H3,(H,23,24)
InChIKeyYTPAMLJKYHCUHV-UHFFFAOYSA-N
XLogP2.61
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.61
H-Bond Donors ≤ 51
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

N-[(2-methoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378656
4-(2-hydroxyphenyl)-N-[2-(2-methoxyphenoxy)propyl]-N'-methylpiperazine-1-carboximidamide
CID 111503029
N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377526
N-[2-(4-fluorophenyl)-2-methoxyethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378141
N-[(4-methoxy-3-methylphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376674
N-[2-(2-methoxyphenoxy)propyl]-N'-methyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide
CID 111503339
N'-methyl-N-[(2-methylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378636
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111683209
N-[(3-methoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378651
N-(2-methoxy-3,3-dimethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376992
N-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379228
N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378223

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyphenoxy)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-[2-(2-methoxyphenoxy)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109377039) is N-[2-(2-methoxyphenoxy)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[2-(2-methoxyphenoxy)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-[2-(2-methoxyphenoxy)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCC(C)Oc1ccccc1OC)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-[2-(2-methoxyphenoxy)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is YTPAMLJKYHCUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O2/c1-14(28-17-8-6-5-7-16(17)27-4)13-24-18(23-3)26-11-9-25(10-12-26)15(2)19(20,21)22/h5-8,14-15H,9-13H2,1-4H3,(H,23,24).
What are the key properties of N-[2-(2-methoxyphenoxy)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-[2-(2-methoxyphenoxy)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 402.46 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyphenoxy)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109377039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).