3-[3-(dimethylamino)propyl-phenylmethoxycarbonylamino]dodecyl 2-fluoro-2-hexyldecanoate

C41H73FN2O4 — CID 169107811

IUPAC3-[3-(dimethylamino)propyl-phenylmethoxycarbonylamino]dodecyl 2-fluoro-2-hexyldecanoate
SMILESCCCCCCCCCC(CCOC(=O)C(F)(CCCCCC)CCCCCCCC)N(CCCN(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C41H73FN2O4/c1-6-9-12-15-17-18-23-29-38(44(34-26-33-43(4)5)40(46)48-36-37-27-21-20-22-28-37)30-35-47-39(45)41(42,31-24-14-11-8-3)32-25-19-16-13-10-7-2/h20-22,27-28,38H,6-19,23-26,29-36H2,1-5H3
InChIKeyBUDODZCWMFNKFM-UHFFFAOYSA-N
MW677.04 g/mol
LogP11.45
Rot. Bonds31

About 3-[3-(dimethylamino)propyl-phenylmethoxycarbonylamino]dodecyl 2-fluoro-2-hexyldecanoate

3-[3-(dimethylamino)propyl-phenylmethoxycarbonylamino]dodecyl 2-fluoro-2-hexyldecanoate (PubChem CID 169107811) has the molecular formula C41H73FN2O4 and a molecular weight of 677.04 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl-phenylmethoxycarbonylamino]dodecyl 2-fluoro-2-hexyldecanoate.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl-phenylmethoxycarbonylamino]dodecyl 2-fluoro-2-hexyldecanoate
PubChem CID169107811
Molecular FormulaC41H73FN2O4
Molecular Weight677.04 g/mol
Exact Mass676.56
IUPAC Name3-[3-(dimethylamino)propyl-phenylmethoxycarbonylamino]dodecyl 2-fluoro-2-hexyldecanoate
SMILESCCCCCCCCCC(CCOC(=O)C(F)(CCCCCC)CCCCCCCC)N(CCCN(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C41H73FN2O4/c1-6-9-12-15-17-18-23-29-38(44(34-26-33-43(4)5)40(46)48-36-37-27-21-20-22-28-37)30-35-47-39(45)41(42,31-24-14-11-8-3)32-25-19-16-13-10-7-2/h20-22,27-28,38H,6-19,23-26,29-36H2,1-5H3
InChIKeyBUDODZCWMFNKFM-UHFFFAOYSA-N
XLogP11.45
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.04
LogP ≤ 511.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-(dimethylamino)propylamino]dodecanoate;methyl 3-[3-(dimethylamino)propyl-phenylmethoxycarbonylamino]dodecanoate
CID 175930960
benzyl N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-N-pentylcarbamate
CID 54265370
dibenzyl 2-hexyl-2-nonylpropanedioate
CID 70122186
benzyl 2-hydroxydecanoate
CID 139390218
benzyl 2-(1,1,6,6,6-pentahydroxyhexylcarbamoyl)undecanoate
CID 87491006
nonyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 91699669
benzyl 2-decyldodecanoate
CID 129279401
benzyl N-methyl-N-(2-propylheptyl)carbamate
CID 139325208
3-O-benzyl 1-O-(3-methylbutyl) 2,2-dipropylpropanedioate
CID 175174743
2-methyl-2-phenylmethoxycarbonylundecanoic acid
CID 150503047
benzyl 2-propyldecanoate
CID 175305414
dimethyl 2-[(3-hydroxy-3-methylnonyl)-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]nonanedioate
CID 70596769

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl-phenylmethoxycarbonylamino]dodecyl 2-fluoro-2-hexyldecanoate?
The IUPAC name of 3-[3-(dimethylamino)propyl-phenylmethoxycarbonylamino]dodecyl 2-fluoro-2-hexyldecanoate (CID 169107811) is 3-[3-(dimethylamino)propyl-phenylmethoxycarbonylamino]dodecyl 2-fluoro-2-hexyldecanoate.
What is the SMILES notation for 3-[3-(dimethylamino)propyl-phenylmethoxycarbonylamino]dodecyl 2-fluoro-2-hexyldecanoate?
The canonical SMILES for 3-[3-(dimethylamino)propyl-phenylmethoxycarbonylamino]dodecyl 2-fluoro-2-hexyldecanoate is CCCCCCCCCC(CCOC(=O)C(F)(CCCCCC)CCCCCCCC)N(CCCN(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of 3-[3-(dimethylamino)propyl-phenylmethoxycarbonylamino]dodecyl 2-fluoro-2-hexyldecanoate?
The InChIKey is BUDODZCWMFNKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H73FN2O4/c1-6-9-12-15-17-18-23-29-38(44(34-26-33-43(4)5)40(46)48-36-37-27-21-20-22-28-37)30-35-47-39(45)41(42,31-24-14-11-8-3)32-25-19-16-13-10-7-2/h20-22,27-28,38H,6-19,23-26,29-36H2,1-5H3.
What are the key properties of 3-[3-(dimethylamino)propyl-phenylmethoxycarbonylamino]dodecyl 2-fluoro-2-hexyldecanoate?
3-[3-(dimethylamino)propyl-phenylmethoxycarbonylamino]dodecyl 2-fluoro-2-hexyldecanoate has a molecular weight of 677.04 g/mol, XLogP of 11.45, 31 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl-phenylmethoxycarbonylamino]dodecyl 2-fluoro-2-hexyldecanoate is sourced from PubChem (CID 169107811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).