3-(18-phenyloctadecylamino)propyl 2-(dimethylamino)acetate

C31H56N2O2 — CID 175484181

IUPAC3-(18-phenyloctadecylamino)propyl 2-(dimethylamino)acetate
SMILESCN(C)CC(=O)OCCCNCCCCCCCCCCCCCCCCCCc1ccccc1
InChIInChI=1S/C31H56N2O2/c1-33(2)29-31(34)35-28-22-27-32-26-21-16-14-12-10-8-6-4-3-5-7-9-11-13-15-18-23-30-24-19-17-20-25-30/h17,19-20,24-25,32H,3-16,18,21-23,26-29H2,1-2H3
InChIKeyRKLZYCOJSYIKNE-UHFFFAOYSA-N
MW488.80 g/mol
LogP7.56
Rot. Bonds25

About 3-(18-phenyloctadecylamino)propyl 2-(dimethylamino)acetate

3-(18-phenyloctadecylamino)propyl 2-(dimethylamino)acetate (PubChem CID 175484181) has the molecular formula C31H56N2O2 and a molecular weight of 488.80 g/mol. Its IUPAC name is 3-(18-phenyloctadecylamino)propyl 2-(dimethylamino)acetate.

Molecular Properties

Compound Name3-(18-phenyloctadecylamino)propyl 2-(dimethylamino)acetate
PubChem CID175484181
Molecular FormulaC31H56N2O2
Molecular Weight488.80 g/mol
Exact Mass488.43
IUPAC Name3-(18-phenyloctadecylamino)propyl 2-(dimethylamino)acetate
SMILESCN(C)CC(=O)OCCCNCCCCCCCCCCCCCCCCCCc1ccccc1
InChIInChI=1S/C31H56N2O2/c1-33(2)29-31(34)35-28-22-27-32-26-21-16-14-12-10-8-6-4-3-5-7-9-11-13-15-18-23-30-24-19-17-20-25-30/h17,19-20,24-25,32H,3-16,18,21-23,26-29H2,1-2H3
InChIKeyRKLZYCOJSYIKNE-UHFFFAOYSA-N
XLogP7.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.80
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-phenylethylamino)propyl propanoate
CID 82532105
methyl 11-(4-phenylbutylamino)undecanoate
CID 167433431
3-(propylamino)propyl 3-phenylpropanoate
CID 82532717
3-(6-phenylhexylamino)propanoic acid
CID 19811158
4-(2-phenylethylamino)butyl benzoate
CID 70832782
bis(3-phenylpropyl) decanedioate
CID 91710064
3-phenylpropyl 4-oxo-4-[6-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]hexylamino]butanoate
CID 4935320
butyl N-(5-phenylpentyl)carbamate
CID 69404409
N-(4-phenylbutyl)hexan-1-amine
CID 54151992
5-phenyl-N-propylpentan-1-amine
CID 62530615
11-phenyl-N-undecylundecan-1-amine
CID 175593224
5-(4-phenylbutylamino)pentan-1-ol
CID 107317257

Frequently Asked Questions

What is the IUPAC name of 3-(18-phenyloctadecylamino)propyl 2-(dimethylamino)acetate?
The IUPAC name of 3-(18-phenyloctadecylamino)propyl 2-(dimethylamino)acetate (CID 175484181) is 3-(18-phenyloctadecylamino)propyl 2-(dimethylamino)acetate.
What is the SMILES notation for 3-(18-phenyloctadecylamino)propyl 2-(dimethylamino)acetate?
The canonical SMILES for 3-(18-phenyloctadecylamino)propyl 2-(dimethylamino)acetate is CN(C)CC(=O)OCCCNCCCCCCCCCCCCCCCCCCc1ccccc1.
What is the InChIKey of 3-(18-phenyloctadecylamino)propyl 2-(dimethylamino)acetate?
The InChIKey is RKLZYCOJSYIKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56N2O2/c1-33(2)29-31(34)35-28-22-27-32-26-21-16-14-12-10-8-6-4-3-5-7-9-11-13-15-18-23-30-24-19-17-20-25-30/h17,19-20,24-25,32H,3-16,18,21-23,26-29H2,1-2H3.
What are the key properties of 3-(18-phenyloctadecylamino)propyl 2-(dimethylamino)acetate?
3-(18-phenyloctadecylamino)propyl 2-(dimethylamino)acetate has a molecular weight of 488.80 g/mol, XLogP of 7.56, 25 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(18-phenyloctadecylamino)propyl 2-(dimethylamino)acetate is sourced from PubChem (CID 175484181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).