2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methylaniline

C28H34N2O2 — CID 19776846

IUPAC2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methylaniline
SMILESCc1ccc(N)c(OCCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C28H34N2O2/c1-22-13-14-26(29)27(21-22)31-20-8-17-30-18-15-25(16-19-30)32-28(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-7,9-14,21,25,28H,8,15-20,29H2,1H3
InChIKeyNAAXQFVJGNNEHO-UHFFFAOYSA-N
MW430.59 g/mol
LogP5.62
Rot. Bonds9

About 2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methylaniline

2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methylaniline (PubChem CID 19776846) has the molecular formula C28H34N2O2 and a molecular weight of 430.59 g/mol. Its IUPAC name is 2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methylaniline.

Molecular Properties

Compound Name2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methylaniline
PubChem CID19776846
Molecular FormulaC28H34N2O2
Molecular Weight430.59 g/mol
Exact Mass430.26
IUPAC Name2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methylaniline
SMILESCc1ccc(N)c(OCCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C28H34N2O2/c1-22-13-14-26(29)27(21-22)31-20-8-17-30-18-15-25(16-19-30)32-28(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-7,9-14,21,25,28H,8,15-20,29H2,1H3
InChIKeyNAAXQFVJGNNEHO-UHFFFAOYSA-N
XLogP5.62
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methylaniline?
The IUPAC name of 2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methylaniline (CID 19776846) is 2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methylaniline.
What is the SMILES notation for 2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methylaniline?
The canonical SMILES for 2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methylaniline is Cc1ccc(N)c(OCCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of 2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methylaniline?
The InChIKey is NAAXQFVJGNNEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O2/c1-22-13-14-26(29)27(21-22)31-20-8-17-30-18-15-25(16-19-30)32-28(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-7,9-14,21,25,28H,8,15-20,29H2,1H3.
What are the key properties of 2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methylaniline?
2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methylaniline has a molecular weight of 430.59 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methylaniline is sourced from PubChem (CID 19776846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).