(2,6-dimethoxy-4-methylphenyl) 2-(3,6-dihydro-2H-pyridin-1-yl)butanoate

C18H25NO4 — CID 11726931

IUPAC(2,6-dimethoxy-4-methylphenyl) 2-(3,6-dihydro-2H-pyridin-1-yl)butanoate
SMILESCCC(C(=O)Oc1c(OC)cc(C)cc1OC)N1CC=CCC1
InChIInChI=1S/C18H25NO4/c1-5-14(19-9-7-6-8-10-19)18(20)23-17-15(21-3)11-13(2)12-16(17)22-4/h6-7,11-12,14H,5,8-10H2,1-4H3
InChIKeyCYGYCNURHIJOJW-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.96
Rot. Bonds6

About (2,6-dimethoxy-4-methylphenyl) 2-(3,6-dihydro-2H-pyridin-1-yl)butanoate

(2,6-dimethoxy-4-methylphenyl) 2-(3,6-dihydro-2H-pyridin-1-yl)butanoate (PubChem CID 11726931) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (2,6-dimethoxy-4-methylphenyl) 2-(3,6-dihydro-2H-pyridin-1-yl)butanoate.

Molecular Properties

Compound Name(2,6-dimethoxy-4-methylphenyl) 2-(3,6-dihydro-2H-pyridin-1-yl)butanoate
PubChem CID11726931
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(2,6-dimethoxy-4-methylphenyl) 2-(3,6-dihydro-2H-pyridin-1-yl)butanoate
SMILESCCC(C(=O)Oc1c(OC)cc(C)cc1OC)N1CC=CCC1
InChIInChI=1S/C18H25NO4/c1-5-14(19-9-7-6-8-10-19)18(20)23-17-15(21-3)11-13(2)12-16(17)22-4/h6-7,11-12,14H,5,8-10H2,1-4H3
InChIKeyCYGYCNURHIJOJW-UHFFFAOYSA-N
XLogP2.96
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,6-dimethoxy-4-methylphenyl) (2R)-2-morpholin-4-ylbutanoate
CID 101146486
2-(3,6-dihydro-2H-pyridin-1-yl)butanoic acid
CID 82364065
(2,6-dimethoxy-4-methylphenyl) 4-ethoxy-2-morpholin-4-ylbutanoate
CID 90744198
2-(3,6-dihydro-2H-pyridin-1-yl)-2-(2-methoxy-5-methylphenyl)acetic acid
CID 46992005
(2,6-dimethoxy-4-methylphenyl) 2-bromo-3-methoxypropanoate
CID 91079302
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butanamide
CID 62900078
(2,6-dimethoxy-4-methylphenyl) 2-[bis(2-methoxyethyl)amino]-3-methylbutanoate
CID 139919274
(2,6-dimethoxy-4-methylphenyl) 2-[bis(2-ethoxyethyl)amino]-4-methoxybutanoate
CID 91533219
(2,6-dimethoxy-4-methylphenyl) 2-[2-methoxyethyl(methyl)amino]-4-methylpentanoate
CID 57246423
2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butanoic acid
CID 82364097
ethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate
CID 95479616
ethyl 3-(2,6-dimethoxy-4-methylphenoxy)propanoate
CID 43174180

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxy-4-methylphenyl) 2-(3,6-dihydro-2H-pyridin-1-yl)butanoate?
The IUPAC name of (2,6-dimethoxy-4-methylphenyl) 2-(3,6-dihydro-2H-pyridin-1-yl)butanoate (CID 11726931) is (2,6-dimethoxy-4-methylphenyl) 2-(3,6-dihydro-2H-pyridin-1-yl)butanoate.
What is the SMILES notation for (2,6-dimethoxy-4-methylphenyl) 2-(3,6-dihydro-2H-pyridin-1-yl)butanoate?
The canonical SMILES for (2,6-dimethoxy-4-methylphenyl) 2-(3,6-dihydro-2H-pyridin-1-yl)butanoate is CCC(C(=O)Oc1c(OC)cc(C)cc1OC)N1CC=CCC1.
What is the InChIKey of (2,6-dimethoxy-4-methylphenyl) 2-(3,6-dihydro-2H-pyridin-1-yl)butanoate?
The InChIKey is CYGYCNURHIJOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-5-14(19-9-7-6-8-10-19)18(20)23-17-15(21-3)11-13(2)12-16(17)22-4/h6-7,11-12,14H,5,8-10H2,1-4H3.
What are the key properties of (2,6-dimethoxy-4-methylphenyl) 2-(3,6-dihydro-2H-pyridin-1-yl)butanoate?
(2,6-dimethoxy-4-methylphenyl) 2-(3,6-dihydro-2H-pyridin-1-yl)butanoate has a molecular weight of 319.40 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxy-4-methylphenyl) 2-(3,6-dihydro-2H-pyridin-1-yl)butanoate is sourced from PubChem (CID 11726931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).