3,4,5-trimethoxy-N-[(2S)-1-(3-methylphenoxy)butan-2-yl]benzamide

C21H27NO5 — CID 96564662

IUPAC3,4,5-trimethoxy-N-[(2S)-1-(3-methylphenoxy)butan-2-yl]benzamide
SMILESCC[C@@H](COc1cccc(C)c1)NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H27NO5/c1-6-16(13-27-17-9-7-8-14(2)10-17)22-21(23)15-11-18(24-3)20(26-5)19(12-15)25-4/h7-12,16H,6,13H2,1-5H3,(H,22,23)/t16-/m0/s1
InChIKeyRDNAWSSSHUMVMI-INIZCTEOSA-N
MW373.45 g/mol
LogP3.61
Rot. Bonds9

About 3,4,5-trimethoxy-N-[(2S)-1-(3-methylphenoxy)butan-2-yl]benzamide

3,4,5-trimethoxy-N-[(2S)-1-(3-methylphenoxy)butan-2-yl]benzamide (PubChem CID 96564662) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[(2S)-1-(3-methylphenoxy)butan-2-yl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[(2S)-1-(3-methylphenoxy)butan-2-yl]benzamide
PubChem CID96564662
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name3,4,5-trimethoxy-N-[(2S)-1-(3-methylphenoxy)butan-2-yl]benzamide
SMILESCC[C@@H](COc1cccc(C)c1)NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H27NO5/c1-6-16(13-27-17-9-7-8-14(2)10-17)22-21(23)15-11-18(24-3)20(26-5)19(12-15)25-4/h7-12,16H,6,13H2,1-5H3,(H,22,23)/t16-/m0/s1
InChIKeyRDNAWSSSHUMVMI-INIZCTEOSA-N
XLogP3.61
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[(2S)-1-(3-methylphenoxy)butan-2-yl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[(2S)-1-(3-methylphenoxy)butan-2-yl]benzamide (CID 96564662) is 3,4,5-trimethoxy-N-[(2S)-1-(3-methylphenoxy)butan-2-yl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[(2S)-1-(3-methylphenoxy)butan-2-yl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[(2S)-1-(3-methylphenoxy)butan-2-yl]benzamide is CC[C@@H](COc1cccc(C)c1)NC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 3,4,5-trimethoxy-N-[(2S)-1-(3-methylphenoxy)butan-2-yl]benzamide?
The InChIKey is RDNAWSSSHUMVMI-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27NO5/c1-6-16(13-27-17-9-7-8-14(2)10-17)22-21(23)15-11-18(24-3)20(26-5)19(12-15)25-4/h7-12,16H,6,13H2,1-5H3,(H,22,23)/t16-/m0/s1.
What are the key properties of 3,4,5-trimethoxy-N-[(2S)-1-(3-methylphenoxy)butan-2-yl]benzamide?
3,4,5-trimethoxy-N-[(2S)-1-(3-methylphenoxy)butan-2-yl]benzamide has a molecular weight of 373.45 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[(2S)-1-(3-methylphenoxy)butan-2-yl]benzamide is sourced from PubChem (CID 96564662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).