1-[4-[4-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]phenyl]piperazin-1-yl]ethanone

C28H38N4O2 — CID 129279813

IUPAC1-[4-[4-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(OCCN3CCC(N[C@@H]4C[C@H]4c4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C28H38N4O2/c1-22(33)31-15-17-32(18-16-31)25-7-9-26(10-8-25)34-20-19-30-13-11-24(12-14-30)29-28-21-27(28)23-5-3-2-4-6-23/h2-10,24,27-29H,11-21H2,1H3/t27-,28+/m0/s1
InChIKeyUFYKOUXZFJZPLJ-WUFINQPMSA-N
MW462.64 g/mol
LogP3.34
Rot. Bonds8

About 1-[4-[4-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]phenyl]piperazin-1-yl]ethanone (PubChem CID 129279813) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 1-[4-[4-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]phenyl]piperazin-1-yl]ethanone
PubChem CID129279813
Molecular FormulaC28H38N4O2
Molecular Weight462.64 g/mol
Exact Mass462.30
IUPAC Name1-[4-[4-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(OCCN3CCC(N[C@@H]4C[C@H]4c4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C28H38N4O2/c1-22(33)31-15-17-32(18-16-31)25-7-9-26(10-8-25)34-20-19-30-13-11-24(12-14-30)29-28-21-27(28)23-5-3-2-4-6-23/h2-10,24,27-29H,11-21H2,1H3/t27-,28+/m0/s1
InChIKeyUFYKOUXZFJZPLJ-WUFINQPMSA-N
XLogP3.34
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]phenyl]piperazin-1-yl]ethanone (CID 129279813) is 1-[4-[4-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(OCCN3CCC(N[C@@H]4C[C@H]4c4ccccc4)CC3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]phenyl]piperazin-1-yl]ethanone?
The InChIKey is UFYKOUXZFJZPLJ-WUFINQPMSA-N. The full InChI is InChI=1S/C28H38N4O2/c1-22(33)31-15-17-32(18-16-31)25-7-9-26(10-8-25)34-20-19-30-13-11-24(12-14-30)29-28-21-27(28)23-5-3-2-4-6-23/h2-10,24,27-29H,11-21H2,1H3/t27-,28+/m0/s1.
What are the key properties of 1-[4-[4-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]phenyl]piperazin-1-yl]ethanone has a molecular weight of 462.64 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 129279813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).