(E)-N-(2-methoxyethyl)-3-(2-methylphenyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid

C31H36F3N3O4 — CID 44536307

IUPAC(E)-N-(2-methoxyethyl)-3-(2-methylphenyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid
SMILESCCCNCc1ccc(-c2ccc(CN(CCOC)C(=O)/C=C/c3ccccc3C)cc2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H35N3O2.C2HF3O2/c1-4-17-30-20-25-11-15-28(31-21-25)27-12-9-24(10-13-27)22-32(18-19-34-3)29(33)16-14-26-8-6-5-7-23(26)2;3-2(4,5)1(6)7/h5-16,21,30H,4,17-20,22H2,1-3H3;(H,6,7)/b16-14+;
InChIKeySXENPWQLLPKNLC-BACBYAOASA-N
MW571.64 g/mol
LogP5.88
Rot. Bonds12

About (E)-N-(2-methoxyethyl)-3-(2-methylphenyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid

(E)-N-(2-methoxyethyl)-3-(2-methylphenyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid (PubChem CID 44536307) has the molecular formula C31H36F3N3O4 and a molecular weight of 571.64 g/mol. Its IUPAC name is (E)-N-(2-methoxyethyl)-3-(2-methylphenyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(E)-N-(2-methoxyethyl)-3-(2-methylphenyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid
PubChem CID44536307
Molecular FormulaC31H36F3N3O4
Molecular Weight571.64 g/mol
Exact Mass571.27
IUPAC Name(E)-N-(2-methoxyethyl)-3-(2-methylphenyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid
SMILESCCCNCc1ccc(-c2ccc(CN(CCOC)C(=O)/C=C/c3ccccc3C)cc2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H35N3O2.C2HF3O2/c1-4-17-30-20-25-11-15-28(31-21-25)27-12-9-24(10-13-27)22-32(18-19-34-3)29(33)16-14-26-8-6-5-7-23(26)2;3-2(4,5)1(6)7/h5-16,21,30H,4,17-20,22H2,1-3H3;(H,6,7)/b16-14+;
InChIKeySXENPWQLLPKNLC-BACBYAOASA-N
XLogP5.88
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.64
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-methoxyethyl)-3-(2-methylphenyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (E)-N-(2-methoxyethyl)-3-(2-methylphenyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid (CID 44536307) is (E)-N-(2-methoxyethyl)-3-(2-methylphenyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (E)-N-(2-methoxyethyl)-3-(2-methylphenyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (E)-N-(2-methoxyethyl)-3-(2-methylphenyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid is CCCNCc1ccc(-c2ccc(CN(CCOC)C(=O)/C=C/c3ccccc3C)cc2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of (E)-N-(2-methoxyethyl)-3-(2-methylphenyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid?
The InChIKey is SXENPWQLLPKNLC-BACBYAOASA-N. The full InChI is InChI=1S/C29H35N3O2.C2HF3O2/c1-4-17-30-20-25-11-15-28(31-21-25)27-12-9-24(10-13-27)22-32(18-19-34-3)29(33)16-14-26-8-6-5-7-23(26)2;3-2(4,5)1(6)7/h5-16,21,30H,4,17-20,22H2,1-3H3;(H,6,7)/b16-14+;.
What are the key properties of (E)-N-(2-methoxyethyl)-3-(2-methylphenyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid?
(E)-N-(2-methoxyethyl)-3-(2-methylphenyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid has a molecular weight of 571.64 g/mol, XLogP of 5.88, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-methoxyethyl)-3-(2-methylphenyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).