N-[[3-[4-[[2-(3-methoxyphenyl)ethylamino]methyl]phenyl]phenyl]methyl]cyclopentanamine;2,2,2-trifluoroacetic acid

C30H35F3N2O3 — CID 44534752

IUPACN-[[3-[4-[[2-(3-methoxyphenyl)ethylamino]methyl]phenyl]phenyl]methyl]cyclopentanamine;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(CCNCc2ccc(-c3cccc(CNC4CCCC4)c3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34N2O.C2HF3O2/c1-31-28-11-5-6-22(19-28)16-17-29-20-23-12-14-25(15-13-23)26-8-4-7-24(18-26)21-30-27-9-2-3-10-27;3-2(4,5)1(6)7/h4-8,11-15,18-19,27,29-30H,2-3,9-10,16-17,20-21H2,1H3;(H,6,7)
InChIKeyASBGFHPTUFQOPK-UHFFFAOYSA-N
MW528.62 g/mol
LogP6.36
Rot. Bonds10

About N-[[3-[4-[[2-(3-methoxyphenyl)ethylamino]methyl]phenyl]phenyl]methyl]cyclopentanamine;2,2,2-trifluoroacetic acid

N-[[3-[4-[[2-(3-methoxyphenyl)ethylamino]methyl]phenyl]phenyl]methyl]cyclopentanamine;2,2,2-trifluoroacetic acid (PubChem CID 44534752) has the molecular formula C30H35F3N2O3 and a molecular weight of 528.62 g/mol. Its IUPAC name is N-[[3-[4-[[2-(3-methoxyphenyl)ethylamino]methyl]phenyl]phenyl]methyl]cyclopentanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[3-[4-[[2-(3-methoxyphenyl)ethylamino]methyl]phenyl]phenyl]methyl]cyclopentanamine;2,2,2-trifluoroacetic acid
PubChem CID44534752
Molecular FormulaC30H35F3N2O3
Molecular Weight528.62 g/mol
Exact Mass528.26
IUPAC NameN-[[3-[4-[[2-(3-methoxyphenyl)ethylamino]methyl]phenyl]phenyl]methyl]cyclopentanamine;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(CCNCc2ccc(-c3cccc(CNC4CCCC4)c3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34N2O.C2HF3O2/c1-31-28-11-5-6-22(19-28)16-17-29-20-23-12-14-25(15-13-23)26-8-4-7-24(18-26)21-30-27-9-2-3-10-27;3-2(4,5)1(6)7/h4-8,11-15,18-19,27,29-30H,2-3,9-10,16-17,20-21H2,1H3;(H,6,7)
InChIKeyASBGFHPTUFQOPK-UHFFFAOYSA-N
XLogP6.36
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.62
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[[2-(3-methoxyphenyl)ethylamino]methyl]phenyl]phenyl]methyl]cyclopentanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[3-[4-[[2-(3-methoxyphenyl)ethylamino]methyl]phenyl]phenyl]methyl]cyclopentanamine;2,2,2-trifluoroacetic acid (CID 44534752) is N-[[3-[4-[[2-(3-methoxyphenyl)ethylamino]methyl]phenyl]phenyl]methyl]cyclopentanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[3-[4-[[2-(3-methoxyphenyl)ethylamino]methyl]phenyl]phenyl]methyl]cyclopentanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[3-[4-[[2-(3-methoxyphenyl)ethylamino]methyl]phenyl]phenyl]methyl]cyclopentanamine;2,2,2-trifluoroacetic acid is COc1cccc(CCNCc2ccc(-c3cccc(CNC4CCCC4)c3)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[3-[4-[[2-(3-methoxyphenyl)ethylamino]methyl]phenyl]phenyl]methyl]cyclopentanamine;2,2,2-trifluoroacetic acid?
The InChIKey is ASBGFHPTUFQOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O.C2HF3O2/c1-31-28-11-5-6-22(19-28)16-17-29-20-23-12-14-25(15-13-23)26-8-4-7-24(18-26)21-30-27-9-2-3-10-27;3-2(4,5)1(6)7/h4-8,11-15,18-19,27,29-30H,2-3,9-10,16-17,20-21H2,1H3;(H,6,7).
What are the key properties of N-[[3-[4-[[2-(3-methoxyphenyl)ethylamino]methyl]phenyl]phenyl]methyl]cyclopentanamine;2,2,2-trifluoroacetic acid?
N-[[3-[4-[[2-(3-methoxyphenyl)ethylamino]methyl]phenyl]phenyl]methyl]cyclopentanamine;2,2,2-trifluoroacetic acid has a molecular weight of 528.62 g/mol, XLogP of 6.36, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[[2-(3-methoxyphenyl)ethylamino]methyl]phenyl]phenyl]methyl]cyclopentanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44534752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).