cyclododecyl 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]acetate

C29H41NO5 — CID 170553129

IUPACcyclododecyl 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]acetate
SMILESCOc1ccc(C(N)c2ccc(OCC(=O)OC3CCCCCCCCCCC3)cc2)c(OC)c1
InChIInChI=1S/C29H41NO5/c1-32-25-18-19-26(27(20-25)33-2)29(30)22-14-16-23(17-15-22)34-21-28(31)35-24-12-10-8-6-4-3-5-7-9-11-13-24/h14-20,24,29H,3-13,21,30H2,1-2H3
InChIKeyNUPGHQVTJNJUFS-UHFFFAOYSA-N
MW483.65 g/mol
LogP6.35
Rot. Bonds8

About cyclododecyl 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]acetate

cyclododecyl 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]acetate (PubChem CID 170553129) has the molecular formula C29H41NO5 and a molecular weight of 483.65 g/mol. Its IUPAC name is cyclododecyl 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]acetate.

Molecular Properties

Compound Namecyclododecyl 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]acetate
PubChem CID170553129
Molecular FormulaC29H41NO5
Molecular Weight483.65 g/mol
Exact Mass483.30
IUPAC Namecyclododecyl 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]acetate
SMILESCOc1ccc(C(N)c2ccc(OCC(=O)OC3CCCCCCCCCCC3)cc2)c(OC)c1
InChIInChI=1S/C29H41NO5/c1-32-25-18-19-26(27(20-25)33-2)29(30)22-14-16-23(17-15-22)34-21-28(31)35-24-12-10-8-6-4-3-5-7-9-11-13-24/h14-20,24,29H,3-13,21,30H2,1-2H3
InChIKeyNUPGHQVTJNJUFS-UHFFFAOYSA-N
XLogP6.35
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[amino-(4-methoxy-2-methylphenyl)methyl]phenoxy]-N-(cyclohexylmethyl)acetamide
CID 138554469
cyclohexyl 2-(4-chlorophenoxy)acetate
CID 836188
(2,4-dimethoxyphenyl)-[4-[(4-methylphenyl)methoxy]phenyl]methanamine
CID 70933146
2-(cyclopentylamino)-1-(2,4-dimethoxyphenyl)ethanol
CID 112501830
2-[4-[1-(2,4-dimethoxyphenyl)ethyl]phenoxy]acetic acid
CID 20678011
(2,4-dimethoxyphenyl)-[4-(2-methylpropyl)phenyl]methanamine
CID 43825039
cyclohexyl 3-amino-2-(4-methoxyphenyl)propanoate
CID 174496709
(2,5-dimethoxyphenyl)-(4-methoxyphenyl)methanamine
CID 43197203
2-[4-[(S)-(2,4-dimethoxyphenyl)-formamidomethyl]phenoxy]acetic acid
CID 87765719
2-[4-[amino-(2,4-dimethoxyphenyl)methyl]cyclohepta-1,3-dien-1-yl]oxyacetic acid
CID 123763811
2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]-N-[6-(diphenylphosphorylamino)hexan-2-yl]acetamide
CID 167178896
(3-bromo-4-methoxyphenyl)-(2,4-dimethoxyphenyl)methanamine
CID 43131080

Frequently Asked Questions

What is the IUPAC name of cyclododecyl 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]acetate?
The IUPAC name of cyclododecyl 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]acetate (CID 170553129) is cyclododecyl 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]acetate.
What is the SMILES notation for cyclododecyl 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]acetate?
The canonical SMILES for cyclododecyl 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]acetate is COc1ccc(C(N)c2ccc(OCC(=O)OC3CCCCCCCCCCC3)cc2)c(OC)c1.
What is the InChIKey of cyclododecyl 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]acetate?
The InChIKey is NUPGHQVTJNJUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO5/c1-32-25-18-19-26(27(20-25)33-2)29(30)22-14-16-23(17-15-22)34-21-28(31)35-24-12-10-8-6-4-3-5-7-9-11-13-24/h14-20,24,29H,3-13,21,30H2,1-2H3.
What are the key properties of cyclododecyl 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]acetate?
cyclododecyl 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]acetate has a molecular weight of 483.65 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclododecyl 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]acetate is sourced from PubChem (CID 170553129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).