[1-[4-[2-[3,3-dimethylbut-1-en-2-yl(methyl)amino]ethyl-methylcarbamoyl]oxyphenyl]-2,2-dimethylpropyl] 2,2-dimethylpropanoate

C27H44N2O4 — CID 162267296

IUPAC[1-[4-[2-[3,3-dimethylbut-1-en-2-yl(methyl)amino]ethyl-methylcarbamoyl]oxyphenyl]-2,2-dimethylpropyl] 2,2-dimethylpropanoate
SMILESC=C(N(C)CCN(C)C(=O)Oc1ccc(C(OC(=O)C(C)(C)C)C(C)(C)C)cc1)C(C)(C)C
InChIInChI=1S/C27H44N2O4/c1-19(25(2,3)4)28(11)17-18-29(12)24(31)32-21-15-13-20(14-16-21)22(26(5,6)7)33-23(30)27(8,9)10/h13-16,22H,1,17-18H2,2-12H3
InChIKeyADFVWUPFXZHGQS-UHFFFAOYSA-N
MW460.66 g/mol
LogP6.29
Rot. Bonds7

About [1-[4-[2-[3,3-dimethylbut-1-en-2-yl(methyl)amino]ethyl-methylcarbamoyl]oxyphenyl]-2,2-dimethylpropyl] 2,2-dimethylpropanoate

[1-[4-[2-[3,3-dimethylbut-1-en-2-yl(methyl)amino]ethyl-methylcarbamoyl]oxyphenyl]-2,2-dimethylpropyl] 2,2-dimethylpropanoate (PubChem CID 162267296) has the molecular formula C27H44N2O4 and a molecular weight of 460.66 g/mol. Its IUPAC name is [1-[4-[2-[3,3-dimethylbut-1-en-2-yl(methyl)amino]ethyl-methylcarbamoyl]oxyphenyl]-2,2-dimethylpropyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-[4-[2-[3,3-dimethylbut-1-en-2-yl(methyl)amino]ethyl-methylcarbamoyl]oxyphenyl]-2,2-dimethylpropyl] 2,2-dimethylpropanoate
PubChem CID162267296
Molecular FormulaC27H44N2O4
Molecular Weight460.66 g/mol
Exact Mass460.33
IUPAC Name[1-[4-[2-[3,3-dimethylbut-1-en-2-yl(methyl)amino]ethyl-methylcarbamoyl]oxyphenyl]-2,2-dimethylpropyl] 2,2-dimethylpropanoate
SMILESC=C(N(C)CCN(C)C(=O)Oc1ccc(C(OC(=O)C(C)(C)C)C(C)(C)C)cc1)C(C)(C)C
InChIInChI=1S/C27H44N2O4/c1-19(25(2,3)4)28(11)17-18-29(12)24(31)32-21-15-13-20(14-16-21)22(26(5,6)7)33-23(30)27(8,9)10/h13-16,22H,1,17-18H2,2-12H3
InChIKeyADFVWUPFXZHGQS-UHFFFAOYSA-N
XLogP6.29
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-[3,3-dimethylbut-1-en-2-yl(methyl)amino]ethyl-methylcarbamoyl]oxyphenyl]-2,2-dimethylpropyl] 2,2-dimethylpropanoate?
The IUPAC name of [1-[4-[2-[3,3-dimethylbut-1-en-2-yl(methyl)amino]ethyl-methylcarbamoyl]oxyphenyl]-2,2-dimethylpropyl] 2,2-dimethylpropanoate (CID 162267296) is [1-[4-[2-[3,3-dimethylbut-1-en-2-yl(methyl)amino]ethyl-methylcarbamoyl]oxyphenyl]-2,2-dimethylpropyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-[4-[2-[3,3-dimethylbut-1-en-2-yl(methyl)amino]ethyl-methylcarbamoyl]oxyphenyl]-2,2-dimethylpropyl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-[4-[2-[3,3-dimethylbut-1-en-2-yl(methyl)amino]ethyl-methylcarbamoyl]oxyphenyl]-2,2-dimethylpropyl] 2,2-dimethylpropanoate is C=C(N(C)CCN(C)C(=O)Oc1ccc(C(OC(=O)C(C)(C)C)C(C)(C)C)cc1)C(C)(C)C.
What is the InChIKey of [1-[4-[2-[3,3-dimethylbut-1-en-2-yl(methyl)amino]ethyl-methylcarbamoyl]oxyphenyl]-2,2-dimethylpropyl] 2,2-dimethylpropanoate?
The InChIKey is ADFVWUPFXZHGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N2O4/c1-19(25(2,3)4)28(11)17-18-29(12)24(31)32-21-15-13-20(14-16-21)22(26(5,6)7)33-23(30)27(8,9)10/h13-16,22H,1,17-18H2,2-12H3.
What are the key properties of [1-[4-[2-[3,3-dimethylbut-1-en-2-yl(methyl)amino]ethyl-methylcarbamoyl]oxyphenyl]-2,2-dimethylpropyl] 2,2-dimethylpropanoate?
[1-[4-[2-[3,3-dimethylbut-1-en-2-yl(methyl)amino]ethyl-methylcarbamoyl]oxyphenyl]-2,2-dimethylpropyl] 2,2-dimethylpropanoate has a molecular weight of 460.66 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[2-[3,3-dimethylbut-1-en-2-yl(methyl)amino]ethyl-methylcarbamoyl]oxyphenyl]-2,2-dimethylpropyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 162267296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).