N'-[N'-(1-ethoxyethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide

C24H31F3N6O2 — CID 162601101

IUPACN'-[N'-(1-ethoxyethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide
SMILESCCOC(C)N=C(N=C(N)N1CCN(c2ccccc2OC)CC1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H31F3N6O2/c1-4-35-17(2)29-23(30-19-9-7-8-18(16-19)24(25,26)27)31-22(28)33-14-12-32(13-15-33)20-10-5-6-11-21(20)34-3/h5-11,16-17H,4,12-15H2,1-3H3,(H3,28,29,30,31)
InChIKeyHVOVGOMAAVXAHA-UHFFFAOYSA-N
MW492.55 g/mol
LogP4.00
Rot. Bonds6

About N'-[N'-(1-ethoxyethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide

N'-[N'-(1-ethoxyethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide (PubChem CID 162601101) has the molecular formula C24H31F3N6O2 and a molecular weight of 492.55 g/mol. Its IUPAC name is N'-[N'-(1-ethoxyethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[N'-(1-ethoxyethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide
PubChem CID162601101
Molecular FormulaC24H31F3N6O2
Molecular Weight492.55 g/mol
Exact Mass492.25
IUPAC NameN'-[N'-(1-ethoxyethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide
SMILESCCOC(C)N=C(N=C(N)N1CCN(c2ccccc2OC)CC1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H31F3N6O2/c1-4-35-17(2)29-23(30-19-9-7-8-18(16-19)24(25,26)27)31-22(28)33-14-12-32(13-15-33)20-10-5-6-11-21(20)34-3/h5-11,16-17H,4,12-15H2,1-3H3,(H3,28,29,30,31)
InChIKeyHVOVGOMAAVXAHA-UHFFFAOYSA-N
XLogP4.00
TPSA87.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 54.00
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'}

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Related Compounds

2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxo-N-[3-(trifluoromethyl)phenyl]acetamide
CID 108501448
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 2597909
(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826365
2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxo-N-[4-(trifluoromethyl)phenyl]acetamide
CID 108530744
2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 78698744
ethyl 4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 3784054
(2R)-2-(2-methoxyphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 40745730
(3S)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 93122152
3-[[N-(3-ethoxypropyl)-C-[4-(2-methoxyphenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060159
[5-amino-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 70982322
5-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 42661858
N-(3-iodophenyl)-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 3347580

Frequently Asked Questions

What is the IUPAC name of N'-[N'-(1-ethoxyethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide?
The IUPAC name of N'-[N'-(1-ethoxyethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide (CID 162601101) is N'-[N'-(1-ethoxyethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[N'-(1-ethoxyethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[N'-(1-ethoxyethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide is CCOC(C)N=C(N=C(N)N1CCN(c2ccccc2OC)CC1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N'-[N'-(1-ethoxyethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide?
The InChIKey is HVOVGOMAAVXAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N6O2/c1-4-35-17(2)29-23(30-19-9-7-8-18(16-19)24(25,26)27)31-22(28)33-14-12-32(13-15-33)20-10-5-6-11-21(20)34-3/h5-11,16-17H,4,12-15H2,1-3H3,(H3,28,29,30,31).
What are the key properties of N'-[N'-(1-ethoxyethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide?
N'-[N'-(1-ethoxyethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide has a molecular weight of 492.55 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N'-(1-ethoxyethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 162601101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).