(4S)-4-amino-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]-5-phenylpentan-1-one;hydrochloride

C21H34ClN3O2 — CID 46889638

IUPAC(4S)-4-amino-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]-5-phenylpentan-1-one;hydrochloride
SMILESCl.N[C@@H](CCC(=O)N1CCN(CC2CCOCC2)CC1)Cc1ccccc1
InChIInChI=1S/C21H33N3O2.ClH/c22-20(16-18-4-2-1-3-5-18)6-7-21(25)24-12-10-23(11-13-24)17-19-8-14-26-15-9-19;/h1-5,19-20H,6-17,22H2;1H/t20-;/m0./s1
InChIKeyUROQTVCYJTZFSA-BDQAORGHSA-N
MW395.98 g/mol
LogP2.33
Rot. Bonds7

About (4S)-4-amino-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]-5-phenylpentan-1-one;hydrochloride

(4S)-4-amino-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]-5-phenylpentan-1-one;hydrochloride (PubChem CID 46889638) has the molecular formula C21H34ClN3O2 and a molecular weight of 395.98 g/mol. Its IUPAC name is (4S)-4-amino-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]-5-phenylpentan-1-one;hydrochloride.

Molecular Properties

Compound Name(4S)-4-amino-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]-5-phenylpentan-1-one;hydrochloride
PubChem CID46889638
Molecular FormulaC21H34ClN3O2
Molecular Weight395.98 g/mol
Exact Mass395.23
IUPAC Name(4S)-4-amino-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]-5-phenylpentan-1-one;hydrochloride
SMILESCl.N[C@@H](CCC(=O)N1CCN(CC2CCOCC2)CC1)Cc1ccccc1
InChIInChI=1S/C21H33N3O2.ClH/c22-20(16-18-4-2-1-3-5-18)6-7-21(25)24-12-10-23(11-13-24)17-19-8-14-26-15-9-19;/h1-5,19-20H,6-17,22H2;1H/t20-;/m0./s1
InChIKeyUROQTVCYJTZFSA-BDQAORGHSA-N
XLogP2.33
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.98
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S)-4-amino-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]-5-phenylpentan-1-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]-5-phenylpentan-1-one;hydrochloride?
The IUPAC name of (4S)-4-amino-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]-5-phenylpentan-1-one;hydrochloride (CID 46889638) is (4S)-4-amino-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]-5-phenylpentan-1-one;hydrochloride.
What is the SMILES notation for (4S)-4-amino-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]-5-phenylpentan-1-one;hydrochloride?
The canonical SMILES for (4S)-4-amino-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]-5-phenylpentan-1-one;hydrochloride is Cl.N[C@@H](CCC(=O)N1CCN(CC2CCOCC2)CC1)Cc1ccccc1.
What is the InChIKey of (4S)-4-amino-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]-5-phenylpentan-1-one;hydrochloride?
The InChIKey is UROQTVCYJTZFSA-BDQAORGHSA-N. The full InChI is InChI=1S/C21H33N3O2.ClH/c22-20(16-18-4-2-1-3-5-18)6-7-21(25)24-12-10-23(11-13-24)17-19-8-14-26-15-9-19;/h1-5,19-20H,6-17,22H2;1H/t20-;/m0./s1.
What are the key properties of (4S)-4-amino-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]-5-phenylpentan-1-one;hydrochloride?
(4S)-4-amino-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]-5-phenylpentan-1-one;hydrochloride has a molecular weight of 395.98 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]-5-phenylpentan-1-one;hydrochloride is sourced from PubChem (CID 46889638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).