(2,6-dimethoxy-4-methylphenyl) 2-[bis(2-ethoxyethyl)amino]-4-methoxybutanoate

C22H37NO7 — CID 91533219

IUPAC(2,6-dimethoxy-4-methylphenyl) 2-[bis(2-ethoxyethyl)amino]-4-methoxybutanoate
SMILESCCOCCN(CCOCC)C(CCOC)C(=O)Oc1c(OC)cc(C)cc1OC
InChIInChI=1S/C22H37NO7/c1-7-28-13-10-23(11-14-29-8-2)18(9-12-25-4)22(24)30-21-19(26-5)15-17(3)16-20(21)27-6/h15-16,18H,7-14H2,1-6H3
InChIKeyCFLXSBRZUOMUDD-UHFFFAOYSA-N
MW427.54 g/mol
LogP2.70
Rot. Bonds16

About (2,6-dimethoxy-4-methylphenyl) 2-[bis(2-ethoxyethyl)amino]-4-methoxybutanoate

(2,6-dimethoxy-4-methylphenyl) 2-[bis(2-ethoxyethyl)amino]-4-methoxybutanoate (PubChem CID 91533219) has the molecular formula C22H37NO7 and a molecular weight of 427.54 g/mol. Its IUPAC name is (2,6-dimethoxy-4-methylphenyl) 2-[bis(2-ethoxyethyl)amino]-4-methoxybutanoate.

Molecular Properties

Compound Name(2,6-dimethoxy-4-methylphenyl) 2-[bis(2-ethoxyethyl)amino]-4-methoxybutanoate
PubChem CID91533219
Molecular FormulaC22H37NO7
Molecular Weight427.54 g/mol
Exact Mass427.26
IUPAC Name(2,6-dimethoxy-4-methylphenyl) 2-[bis(2-ethoxyethyl)amino]-4-methoxybutanoate
SMILESCCOCCN(CCOCC)C(CCOC)C(=O)Oc1c(OC)cc(C)cc1OC
InChIInChI=1S/C22H37NO7/c1-7-28-13-10-23(11-14-29-8-2)18(9-12-25-4)22(24)30-21-19(26-5)15-17(3)16-20(21)27-6/h15-16,18H,7-14H2,1-6H3
InChIKeyCFLXSBRZUOMUDD-UHFFFAOYSA-N
XLogP2.70
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dimethoxy-4-methylphenyl) 2-[bis(2-methoxyethyl)amino]-3-methylbutanoate
CID 139919274
(2,6-dimethoxy-4-methylphenyl) 2-[2-methoxyethyl(methyl)amino]-4-methylpentanoate
CID 57246423
(2,6-dimethoxy-4-methylphenyl) 2-bromo-3-methoxypropanoate
CID 91079302
(2,6-dimethoxy-4-methylphenyl) 4-ethoxy-2-morpholin-4-ylbutanoate
CID 90744198
2-[bis(2-methoxyethyl)amino]-3-(2,6-dimethoxy-4-methylphenyl)propanoic acid
CID 91394595
ethyl 2-[bis(2-methoxyethyl)amino]pentanoate
CID 10912289
(2,6-dimethoxyphenyl) (2R)-2-[bis(2-methoxyethyl)amino]-3-methylbutanoate
CID 101146490
ethyl 3-(2,6-dimethoxy-4-methylphenoxy)propanoate
CID 43174180
ethyl 3-[bis(2-ethoxyethyl)amino]butanoate
CID 82951064
(2,6-dimethoxyphenyl) 2-(diethylamino)propanoate;hydrochloride
CID 74069880
(2,6-dimethoxy-4-methylphenyl) 2-(3,6-dihydro-2H-pyridin-1-yl)butanoate
CID 11726931
(2,6-dimethoxy-4-methylphenyl) (2R)-2-morpholin-4-ylbutanoate
CID 101146486

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxy-4-methylphenyl) 2-[bis(2-ethoxyethyl)amino]-4-methoxybutanoate?
The IUPAC name of (2,6-dimethoxy-4-methylphenyl) 2-[bis(2-ethoxyethyl)amino]-4-methoxybutanoate (CID 91533219) is (2,6-dimethoxy-4-methylphenyl) 2-[bis(2-ethoxyethyl)amino]-4-methoxybutanoate.
What is the SMILES notation for (2,6-dimethoxy-4-methylphenyl) 2-[bis(2-ethoxyethyl)amino]-4-methoxybutanoate?
The canonical SMILES for (2,6-dimethoxy-4-methylphenyl) 2-[bis(2-ethoxyethyl)amino]-4-methoxybutanoate is CCOCCN(CCOCC)C(CCOC)C(=O)Oc1c(OC)cc(C)cc1OC.
What is the InChIKey of (2,6-dimethoxy-4-methylphenyl) 2-[bis(2-ethoxyethyl)amino]-4-methoxybutanoate?
The InChIKey is CFLXSBRZUOMUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO7/c1-7-28-13-10-23(11-14-29-8-2)18(9-12-25-4)22(24)30-21-19(26-5)15-17(3)16-20(21)27-6/h15-16,18H,7-14H2,1-6H3.
What are the key properties of (2,6-dimethoxy-4-methylphenyl) 2-[bis(2-ethoxyethyl)amino]-4-methoxybutanoate?
(2,6-dimethoxy-4-methylphenyl) 2-[bis(2-ethoxyethyl)amino]-4-methoxybutanoate has a molecular weight of 427.54 g/mol, XLogP of 2.70, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxy-4-methylphenyl) 2-[bis(2-ethoxyethyl)amino]-4-methoxybutanoate is sourced from PubChem (CID 91533219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).