3-(3,4-dimethylphenyl)-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]propanamide

C21H31NO3 — CID 91774096

IUPAC3-(3,4-dimethylphenyl)-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]propanamide
SMILESCc1ccc(CCC(=O)N[C@H]2CCOC[C@H]2C2CCOCC2)cc1C
InChIInChI=1S/C21H31NO3/c1-15-3-4-17(13-16(15)2)5-6-21(23)22-20-9-12-25-14-19(20)18-7-10-24-11-8-18/h3-4,13,18-20H,5-12,14H2,1-2H3,(H,22,23)/t19-,20-/m0/s1
InChIKeyDQCZEOXXVPQMTN-PMACEKPBSA-N
MW345.48 g/mol
LogP3.18
Rot. Bonds5

About 3-(3,4-dimethylphenyl)-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]propanamide

3-(3,4-dimethylphenyl)-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]propanamide (PubChem CID 91774096) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]propanamide.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]propanamide
PubChem CID91774096
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name3-(3,4-dimethylphenyl)-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]propanamide
SMILESCc1ccc(CCC(=O)N[C@H]2CCOC[C@H]2C2CCOCC2)cc1C
InChIInChI=1S/C21H31NO3/c1-15-3-4-17(13-16(15)2)5-6-21(23)22-20-9-12-25-14-19(20)18-7-10-24-11-8-18/h3-4,13,18-20H,5-12,14H2,1-2H3,(H,22,23)/t19-,20-/m0/s1
InChIKeyDQCZEOXXVPQMTN-PMACEKPBSA-N
XLogP3.18
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[cis-octahydro-2H,2'H-3,4'-bipyran-4-yl]biphenyl-2-carboxamide
CID 91761800
(2R)-2-[4-(2-methylpropyl)phenyl]-N-(oxan-4-yl)propanamide
CID 11358226
N-[cis-octahydro-2H,2'H-3,4'-bipyran-4-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 91785874
2-(2,3-dihydro-1H-inden-2-yl)-N-[cis-octahydro-2H,2'H-3,4'-bipyran-4-yl]acetamide
CID 91769007
N-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-(3-fluorophenyl)cyclopropane-1-carboxamide
CID 71847239
2-fluoro-3-methyl-N-[cis-octahydro-2H,2'H-3,4'-bipyran-4-yl]benzamide
CID 91770918
N-cyclohexyl-3-(4-fluorophenyl)-3-(oxan-4-yl)propanamide
CID 138547127
N-1,9-dioxaspiro[5.5]undec-4-yl-2-[2-(trifluoromethyl)phenyl]acetamide
CID 90653462
N-[cis-octahydro-2H,2'H-3,4'-bipyran-4-yl]-2-[2-(trifluoromethyl)phenyl]acetamide
CID 91780208
3-(2-fluorophenyl)-N-[cis-octahydro-2H,2'H-3,4'-bipyran-4-yl]propanamide
CID 91787881
4-(4-fluorophenyl)-N-[cis-octahydro-2H,2'H-3,4'-bipyran-4-yl]butanamide
CID 91789294
2-(2-fluorophenyl)-N-[cis-octahydro-2H,2'H-3,4'-bipyran-4-yl]acetamide
CID 91798043

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]propanamide?
The IUPAC name of 3-(3,4-dimethylphenyl)-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]propanamide (CID 91774096) is 3-(3,4-dimethylphenyl)-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]propanamide.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]propanamide?
The canonical SMILES for 3-(3,4-dimethylphenyl)-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]propanamide is Cc1ccc(CCC(=O)N[C@H]2CCOC[C@H]2C2CCOCC2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]propanamide?
The InChIKey is DQCZEOXXVPQMTN-PMACEKPBSA-N. The full InChI is InChI=1S/C21H31NO3/c1-15-3-4-17(13-16(15)2)5-6-21(23)22-20-9-12-25-14-19(20)18-7-10-24-11-8-18/h3-4,13,18-20H,5-12,14H2,1-2H3,(H,22,23)/t19-,20-/m0/s1.
What are the key properties of 3-(3,4-dimethylphenyl)-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]propanamide?
3-(3,4-dimethylphenyl)-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]propanamide has a molecular weight of 345.48 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]propanamide is sourced from PubChem (CID 91774096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).