N-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]oxolane-2-carboxamide

C18H27NO4 — CID 110314869

IUPACN-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]oxolane-2-carboxamide
SMILESCOc1ccc(C(CNC(=O)C2CCCO2)C(C)C)cc1OC
InChIInChI=1S/C18H27NO4/c1-12(2)14(11-19-18(20)16-6-5-9-23-16)13-7-8-15(21-3)17(10-13)22-4/h7-8,10,12,14,16H,5-6,9,11H2,1-4H3,(H,19,20)
InChIKeyDKOSBAWPMRVOAG-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.74
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]oxolane-2-carboxamide

N-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]oxolane-2-carboxamide (PubChem CID 110314869) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]oxolane-2-carboxamide
PubChem CID110314869
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC NameN-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]oxolane-2-carboxamide
SMILESCOc1ccc(C(CNC(=O)C2CCCO2)C(C)C)cc1OC
InChIInChI=1S/C18H27NO4/c1-12(2)14(11-19-18(20)16-6-5-9-23-16)13-7-8-15(21-3)17(10-13)22-4/h7-8,10,12,14,16H,5-6,9,11H2,1-4H3,(H,19,20)
InChIKeyDKOSBAWPMRVOAG-UHFFFAOYSA-N
XLogP2.74
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoate
CID 94016796
N-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]acetamide
CID 110314862
N-[2-(4-methoxy-3-methylphenyl)ethyl]oxolane-2-carboxamide
CID 110787404
N-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]furan-2-carboxamide
CID 110314871
N-[2-(2-methoxy-4,5-dimethylphenyl)ethyl]oxolane-2-carboxamide
CID 110788043
N-[2-(2,4-dimethoxy-3-methylphenyl)ethyl]oxolane-2-carboxamide
CID 110789686
ethyl 2-(3-bromo-4-methoxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]acetate
CID 126803185
N-(2-hydroxypropyl)oxolane-2-carboxamide
CID 43392747
N-[(2R)-2-hydroxypropyl]oxolane-2-carboxamide
CID 83031393
N-(2-phenylbutyl)oxolane-2-carboxamide
CID 78800794
2-(3,4-dimethoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile
CID 62214068
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate
CID 8729718

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]oxolane-2-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]oxolane-2-carboxamide (CID 110314869) is N-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]oxolane-2-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]oxolane-2-carboxamide is COc1ccc(C(CNC(=O)C2CCCO2)C(C)C)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]oxolane-2-carboxamide?
The InChIKey is DKOSBAWPMRVOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-12(2)14(11-19-18(20)16-6-5-9-23-16)13-7-8-15(21-3)17(10-13)22-4/h7-8,10,12,14,16H,5-6,9,11H2,1-4H3,(H,19,20).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]oxolane-2-carboxamide?
N-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]oxolane-2-carboxamide has a molecular weight of 321.42 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]oxolane-2-carboxamide is sourced from PubChem (CID 110314869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).