N-[1-(2,3-dimethoxyphenyl)-4-methylpent-3-enyl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine

C26H35FN2O2 — CID 71495309

IUPACN-[1-(2,3-dimethoxyphenyl)-4-methylpent-3-enyl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine
SMILESCOc1cccc(C(CC=C(C)C)NC2CCN(Cc3ccc(F)cc3)CC2)c1OC
InChIInChI=1S/C26H35FN2O2/c1-19(2)8-13-24(23-6-5-7-25(30-3)26(23)31-4)28-22-14-16-29(17-15-22)18-20-9-11-21(27)12-10-20/h5-12,22,24,28H,13-18H2,1-4H3
InChIKeyAUMUNZSKNXAOHB-UHFFFAOYSA-N
MW426.58 g/mol
LogP5.49
Rot. Bonds9

About N-[1-(2,3-dimethoxyphenyl)-4-methylpent-3-enyl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine

N-[1-(2,3-dimethoxyphenyl)-4-methylpent-3-enyl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine (PubChem CID 71495309) has the molecular formula C26H35FN2O2 and a molecular weight of 426.58 g/mol. Its IUPAC name is N-[1-(2,3-dimethoxyphenyl)-4-methylpent-3-enyl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[1-(2,3-dimethoxyphenyl)-4-methylpent-3-enyl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine
PubChem CID71495309
Molecular FormulaC26H35FN2O2
Molecular Weight426.58 g/mol
Exact Mass426.27
IUPAC NameN-[1-(2,3-dimethoxyphenyl)-4-methylpent-3-enyl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine
SMILESCOc1cccc(C(CC=C(C)C)NC2CCN(Cc3ccc(F)cc3)CC2)c1OC
InChIInChI=1S/C26H35FN2O2/c1-19(2)8-13-24(23-6-5-7-25(30-3)26(23)31-4)28-22-14-16-29(17-15-22)18-20-9-11-21(27)12-10-20/h5-12,22,24,28H,13-18H2,1-4H3
InChIKeyAUMUNZSKNXAOHB-UHFFFAOYSA-N
XLogP5.49
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.58
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dimethoxyphenyl)-4-methylpent-3-enyl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine?
The IUPAC name of N-[1-(2,3-dimethoxyphenyl)-4-methylpent-3-enyl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine (CID 71495309) is N-[1-(2,3-dimethoxyphenyl)-4-methylpent-3-enyl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine.
What is the SMILES notation for N-[1-(2,3-dimethoxyphenyl)-4-methylpent-3-enyl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine?
The canonical SMILES for N-[1-(2,3-dimethoxyphenyl)-4-methylpent-3-enyl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine is COc1cccc(C(CC=C(C)C)NC2CCN(Cc3ccc(F)cc3)CC2)c1OC.
What is the InChIKey of N-[1-(2,3-dimethoxyphenyl)-4-methylpent-3-enyl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine?
The InChIKey is AUMUNZSKNXAOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN2O2/c1-19(2)8-13-24(23-6-5-7-25(30-3)26(23)31-4)28-22-14-16-29(17-15-22)18-20-9-11-21(27)12-10-20/h5-12,22,24,28H,13-18H2,1-4H3.
What are the key properties of N-[1-(2,3-dimethoxyphenyl)-4-methylpent-3-enyl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine?
N-[1-(2,3-dimethoxyphenyl)-4-methylpent-3-enyl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine has a molecular weight of 426.58 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dimethoxyphenyl)-4-methylpent-3-enyl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine is sourced from PubChem (CID 71495309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).