(2S)-2-[(2S)-hexan-2-yl]oxy-1-[4-(methoxymethoxy)piperidin-1-yl]-3-phenylpropan-1-one

C22H35NO4 — CID 57017376

IUPAC(2S)-2-[(2S)-hexan-2-yl]oxy-1-[4-(methoxymethoxy)piperidin-1-yl]-3-phenylpropan-1-one
SMILESCCCC[C@H](C)O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1
InChIInChI=1S/C22H35NO4/c1-4-5-9-18(2)27-21(16-19-10-7-6-8-11-19)22(24)23-14-12-20(13-15-23)26-17-25-3/h6-8,10-11,18,20-21H,4-5,9,12-17H2,1-3H3/t18-,21-/m0/s1
InChIKeyKXDSJNKTOGYUST-RXVVDRJESA-N
MW377.53 g/mol
LogP3.80
Rot. Bonds11

About (2S)-2-[(2S)-hexan-2-yl]oxy-1-[4-(methoxymethoxy)piperidin-1-yl]-3-phenylpropan-1-one

(2S)-2-[(2S)-hexan-2-yl]oxy-1-[4-(methoxymethoxy)piperidin-1-yl]-3-phenylpropan-1-one (PubChem CID 57017376) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is (2S)-2-[(2S)-hexan-2-yl]oxy-1-[4-(methoxymethoxy)piperidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-[(2S)-hexan-2-yl]oxy-1-[4-(methoxymethoxy)piperidin-1-yl]-3-phenylpropan-1-one
PubChem CID57017376
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Name(2S)-2-[(2S)-hexan-2-yl]oxy-1-[4-(methoxymethoxy)piperidin-1-yl]-3-phenylpropan-1-one
SMILESCCCC[C@H](C)O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1
InChIInChI=1S/C22H35NO4/c1-4-5-9-18(2)27-21(16-19-10-7-6-8-11-19)22(24)23-14-12-20(13-15-23)26-17-25-3/h6-8,10-11,18,20-21H,4-5,9,12-17H2,1-3H3/t18-,21-/m0/s1
InChIKeyKXDSJNKTOGYUST-RXVVDRJESA-N
XLogP3.80
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-hexan-2-yl]oxy-1-[4-(methoxymethoxy)piperidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of (2S)-2-[(2S)-hexan-2-yl]oxy-1-[4-(methoxymethoxy)piperidin-1-yl]-3-phenylpropan-1-one (CID 57017376) is (2S)-2-[(2S)-hexan-2-yl]oxy-1-[4-(methoxymethoxy)piperidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for (2S)-2-[(2S)-hexan-2-yl]oxy-1-[4-(methoxymethoxy)piperidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for (2S)-2-[(2S)-hexan-2-yl]oxy-1-[4-(methoxymethoxy)piperidin-1-yl]-3-phenylpropan-1-one is CCCC[C@H](C)O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1.
What is the InChIKey of (2S)-2-[(2S)-hexan-2-yl]oxy-1-[4-(methoxymethoxy)piperidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is KXDSJNKTOGYUST-RXVVDRJESA-N. The full InChI is InChI=1S/C22H35NO4/c1-4-5-9-18(2)27-21(16-19-10-7-6-8-11-19)22(24)23-14-12-20(13-15-23)26-17-25-3/h6-8,10-11,18,20-21H,4-5,9,12-17H2,1-3H3/t18-,21-/m0/s1.
What are the key properties of (2S)-2-[(2S)-hexan-2-yl]oxy-1-[4-(methoxymethoxy)piperidin-1-yl]-3-phenylpropan-1-one?
(2S)-2-[(2S)-hexan-2-yl]oxy-1-[4-(methoxymethoxy)piperidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 377.53 g/mol, XLogP of 3.80, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-hexan-2-yl]oxy-1-[4-(methoxymethoxy)piperidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 57017376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).