ethane;(2S)-N-methoxy-2-methyl-3-[2-(4-phenylphenyl)-1,3-dioxolan-2-yl]propanamide

C22H29NO4 — CID 91447881

IUPACethane;(2S)-N-methoxy-2-methyl-3-[2-(4-phenylphenyl)-1,3-dioxolan-2-yl]propanamide
SMILESCC.CONC(=O)[C@@H](C)CC1(c2ccc(-c3ccccc3)cc2)OCCO1
InChIInChI=1S/C20H23NO4.C2H6/c1-15(19(22)21-23-2)14-20(24-12-13-25-20)18-10-8-17(9-11-18)16-6-4-3-5-7-16;1-2/h3-11,15H,12-14H2,1-2H3,(H,21,22);1-2H3/t15-;/m0./s1
InChIKeyGKTOFLBHSMJDGQ-RSAXXLAASA-N
MW371.48 g/mol
LogP4.28
Rot. Bonds6

About ethane;(2S)-N-methoxy-2-methyl-3-[2-(4-phenylphenyl)-1,3-dioxolan-2-yl]propanamide

ethane;(2S)-N-methoxy-2-methyl-3-[2-(4-phenylphenyl)-1,3-dioxolan-2-yl]propanamide (PubChem CID 91447881) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is ethane;(2S)-N-methoxy-2-methyl-3-[2-(4-phenylphenyl)-1,3-dioxolan-2-yl]propanamide.

Molecular Properties

Compound Nameethane;(2S)-N-methoxy-2-methyl-3-[2-(4-phenylphenyl)-1,3-dioxolan-2-yl]propanamide
PubChem CID91447881
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Nameethane;(2S)-N-methoxy-2-methyl-3-[2-(4-phenylphenyl)-1,3-dioxolan-2-yl]propanamide
SMILESCC.CONC(=O)[C@@H](C)CC1(c2ccc(-c3ccccc3)cc2)OCCO1
InChIInChI=1S/C20H23NO4.C2H6/c1-15(19(22)21-23-2)14-20(24-12-13-25-20)18-10-8-17(9-11-18)16-6-4-3-5-7-16;1-2/h3-11,15H,12-14H2,1-2H3,(H,21,22);1-2H3/t15-;/m0./s1
InChIKeyGKTOFLBHSMJDGQ-RSAXXLAASA-N
XLogP4.28
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(2S)-N-methoxy-2-methyl-3-[2-(4-phenylphenyl)-1,3-dioxolan-2-yl]propanamide?
The IUPAC name of ethane;(2S)-N-methoxy-2-methyl-3-[2-(4-phenylphenyl)-1,3-dioxolan-2-yl]propanamide (CID 91447881) is ethane;(2S)-N-methoxy-2-methyl-3-[2-(4-phenylphenyl)-1,3-dioxolan-2-yl]propanamide.
What is the SMILES notation for ethane;(2S)-N-methoxy-2-methyl-3-[2-(4-phenylphenyl)-1,3-dioxolan-2-yl]propanamide?
The canonical SMILES for ethane;(2S)-N-methoxy-2-methyl-3-[2-(4-phenylphenyl)-1,3-dioxolan-2-yl]propanamide is CC.CONC(=O)[C@@H](C)CC1(c2ccc(-c3ccccc3)cc2)OCCO1.
What is the InChIKey of ethane;(2S)-N-methoxy-2-methyl-3-[2-(4-phenylphenyl)-1,3-dioxolan-2-yl]propanamide?
The InChIKey is GKTOFLBHSMJDGQ-RSAXXLAASA-N. The full InChI is InChI=1S/C20H23NO4.C2H6/c1-15(19(22)21-23-2)14-20(24-12-13-25-20)18-10-8-17(9-11-18)16-6-4-3-5-7-16;1-2/h3-11,15H,12-14H2,1-2H3,(H,21,22);1-2H3/t15-;/m0./s1.
What are the key properties of ethane;(2S)-N-methoxy-2-methyl-3-[2-(4-phenylphenyl)-1,3-dioxolan-2-yl]propanamide?
ethane;(2S)-N-methoxy-2-methyl-3-[2-(4-phenylphenyl)-1,3-dioxolan-2-yl]propanamide has a molecular weight of 371.48 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2S)-N-methoxy-2-methyl-3-[2-(4-phenylphenyl)-1,3-dioxolan-2-yl]propanamide is sourced from PubChem (CID 91447881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).