4-[3-propyl-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenyl]benzenecarboximidamide

C29H33F3N4O — CID 20673651

IUPAC4-[3-propyl-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)c(CCC)c2)cc1
InChIInChI=1S/C29H33F3N4O/c1-2-4-24-19-23(21-7-9-22(10-8-21)28(33)34)11-12-27(24)37-18-17-35-13-15-36(16-14-35)26-6-3-5-25(20-26)29(30,31)32/h3,5-12,19-20H,2,4,13-18H2,1H3,(H3,33,34)
InChIKeyLOWXXQWRETXPGP-UHFFFAOYSA-N
MW510.60 g/mol
LogP5.81
Rot. Bonds9

About 4-[3-propyl-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenyl]benzenecarboximidamide

4-[3-propyl-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenyl]benzenecarboximidamide (PubChem CID 20673651) has the molecular formula C29H33F3N4O and a molecular weight of 510.60 g/mol. Its IUPAC name is 4-[3-propyl-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[3-propyl-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenyl]benzenecarboximidamide
PubChem CID20673651
Molecular FormulaC29H33F3N4O
Molecular Weight510.60 g/mol
Exact Mass510.26
IUPAC Name4-[3-propyl-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)c(CCC)c2)cc1
InChIInChI=1S/C29H33F3N4O/c1-2-4-24-19-23(21-7-9-22(10-8-21)28(33)34)11-12-27(24)37-18-17-35-13-15-36(16-14-35)26-6-3-5-25(20-26)29(30,31)32/h3,5-12,19-20H,2,4,13-18H2,1H3,(H3,33,34)
InChIKeyLOWXXQWRETXPGP-UHFFFAOYSA-N
XLogP5.81
TPSA65.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 55.81
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-{2-[2-(3-Methoxyphenyl)ethyl]phenoxy}ethyl-4-(3''-trifluoromethyl)piperazine
CID 25158434
1-[2-Phenyl-2-[4-(trifluoromethyl)phenoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 11512090
1-[2-(5-Methyl-2-propan-2-ylphenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 14519620
1-[2-(5-Methyl-2-propan-2-ylphenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 14519621
4-phenylmethoxy-3-[(E)-3-[4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide
CID 18318120
3-[(E)-3-[N-[(E)-3-(5-carbamimidoyl-2-phenylmethoxyphenyl)prop-2-enyl]-4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]prop-1-enyl]-4-phenylmethoxybenzenecarboximidamide
CID 18318124
3-[3-[[4-Piperidin-4-yloxy-3-(trifluoromethyl)anilino]methyl]phenyl]benzenecarboximidamide
CID 18318152
3-[3-[[4-(1-Ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]methyl]phenyl]benzenecarboximidamide
CID 18318211
ethyl 2-[N-[[3-(3-carbamimidoylphenyl)phenyl]methyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]acetate
CID 18318230
1-[2-Methoxy-5-(trifluoromethyl)phenyl]-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazine
CID 21186157
1-[2-(4-Methylphenoxy)-2-phenylethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 58057971
3-[3-[N-[3-(5-carbamimidoyl-2-phenylmethoxyphenyl)prop-2-enyl]-4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]prop-1-enyl]-4-phenylmethoxybenzenecarboximidamide
CID 70166781

Frequently Asked Questions

What is the IUPAC name of 4-[3-propyl-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenyl]benzenecarboximidamide?
The IUPAC name of 4-[3-propyl-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenyl]benzenecarboximidamide (CID 20673651) is 4-[3-propyl-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenyl]benzenecarboximidamide.
What is the SMILES notation for 4-[3-propyl-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenyl]benzenecarboximidamide?
The canonical SMILES for 4-[3-propyl-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(-c2ccc(OCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)c(CCC)c2)cc1.
What is the InChIKey of 4-[3-propyl-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenyl]benzenecarboximidamide?
The InChIKey is LOWXXQWRETXPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O/c1-2-4-24-19-23(21-7-9-22(10-8-21)28(33)34)11-12-27(24)37-18-17-35-13-15-36(16-14-35)26-6-3-5-25(20-26)29(30,31)32/h3,5-12,19-20H,2,4,13-18H2,1H3,(H3,33,34).
What are the key properties of 4-[3-propyl-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenyl]benzenecarboximidamide?
4-[3-propyl-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenyl]benzenecarboximidamide has a molecular weight of 510.60 g/mol, XLogP of 5.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-propyl-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenyl]benzenecarboximidamide is sourced from PubChem (CID 20673651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).