2-[2-[methyl(11-phenylundecyl)amino]ethylcarbamoyloxy]ethyl 2-methylpropanoate

C27H46N2O4 — CID 67847457

IUPAC2-[2-[methyl(11-phenylundecyl)amino]ethylcarbamoyloxy]ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCOC(=O)NCCN(C)CCCCCCCCCCCc1ccccc1
InChIInChI=1S/C27H46N2O4/c1-24(2)26(30)32-22-23-33-27(31)28-19-21-29(3)20-15-10-8-6-4-5-7-9-12-16-25-17-13-11-14-18-25/h11,13-14,17-18,24H,4-10,12,15-16,19-23H2,1-3H3,(H,28,31)
InChIKeyQOWXNUVZXLIIST-UHFFFAOYSA-N
MW462.68 g/mol
LogP5.60
Rot. Bonds19

About 2-[2-[methyl(11-phenylundecyl)amino]ethylcarbamoyloxy]ethyl 2-methylpropanoate

2-[2-[methyl(11-phenylundecyl)amino]ethylcarbamoyloxy]ethyl 2-methylpropanoate (PubChem CID 67847457) has the molecular formula C27H46N2O4 and a molecular weight of 462.68 g/mol. Its IUPAC name is 2-[2-[methyl(11-phenylundecyl)amino]ethylcarbamoyloxy]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-[2-[methyl(11-phenylundecyl)amino]ethylcarbamoyloxy]ethyl 2-methylpropanoate
PubChem CID67847457
Molecular FormulaC27H46N2O4
Molecular Weight462.68 g/mol
Exact Mass462.35
IUPAC Name2-[2-[methyl(11-phenylundecyl)amino]ethylcarbamoyloxy]ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCOC(=O)NCCN(C)CCCCCCCCCCCc1ccccc1
InChIInChI=1S/C27H46N2O4/c1-24(2)26(30)32-22-23-33-27(31)28-19-21-29(3)20-15-10-8-6-4-5-7-9-12-16-25-17-13-11-14-18-25/h11,13-14,17-18,24H,4-10,12,15-16,19-23H2,1-3H3,(H,28,31)
InChIKeyQOWXNUVZXLIIST-UHFFFAOYSA-N
XLogP5.60
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.68
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-hydroxy-3-[2-[methyl(11-phenylundecyl)amino]ethylcarbamoyloxy]propyl] 2-methylpropanoate
CID 67847449
2-[2-[benzyl(dodecyl)amino]ethylcarbamoyloxy]ethyl 2-methylpropanoate;hydrochloride
CID 173355832
2-phenylethyl N-(4-phenylbutyl)carbamate
CID 23058488
butyl N-(5-phenylpentyl)carbamate
CID 69404409
decyl N-(4-phenylbutyl)carbamate
CID 101211373
bis(N-methyl-N-(4-phenylbutyl)nonan-1-amine);oxalic acid
CID 173427638
2-[(3-amino-4-benzylheptadecyl)carbamoyloxy]ethyl 2-methylpropanoate
CID 67847440
azane;2-[(3-benzyl-3-iodoheptadecyl)carbamoyloxy]ethyl 2-methylpropanoate
CID 67847435
3-phenylpropyl N-(2-phenoxyethyl)carbamate
CID 6733581
ethyl N-[2-[acetyl(2-phenylethyl)amino]ethyl]carbamate
CID 113055587
2-[5-hydroxypentyl(methyl)amino]-N-(3-phenylpropyl)acetamide
CID 107204085
8-piperidin-1-yloctyl N-(4-phenylbutyl)carbamate
CID 11825276

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl(11-phenylundecyl)amino]ethylcarbamoyloxy]ethyl 2-methylpropanoate?
The IUPAC name of 2-[2-[methyl(11-phenylundecyl)amino]ethylcarbamoyloxy]ethyl 2-methylpropanoate (CID 67847457) is 2-[2-[methyl(11-phenylundecyl)amino]ethylcarbamoyloxy]ethyl 2-methylpropanoate.
What is the SMILES notation for 2-[2-[methyl(11-phenylundecyl)amino]ethylcarbamoyloxy]ethyl 2-methylpropanoate?
The canonical SMILES for 2-[2-[methyl(11-phenylundecyl)amino]ethylcarbamoyloxy]ethyl 2-methylpropanoate is CC(C)C(=O)OCCOC(=O)NCCN(C)CCCCCCCCCCCc1ccccc1.
What is the InChIKey of 2-[2-[methyl(11-phenylundecyl)amino]ethylcarbamoyloxy]ethyl 2-methylpropanoate?
The InChIKey is QOWXNUVZXLIIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N2O4/c1-24(2)26(30)32-22-23-33-27(31)28-19-21-29(3)20-15-10-8-6-4-5-7-9-12-16-25-17-13-11-14-18-25/h11,13-14,17-18,24H,4-10,12,15-16,19-23H2,1-3H3,(H,28,31).
What are the key properties of 2-[2-[methyl(11-phenylundecyl)amino]ethylcarbamoyloxy]ethyl 2-methylpropanoate?
2-[2-[methyl(11-phenylundecyl)amino]ethylcarbamoyloxy]ethyl 2-methylpropanoate has a molecular weight of 462.68 g/mol, XLogP of 5.60, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl(11-phenylundecyl)amino]ethylcarbamoyloxy]ethyl 2-methylpropanoate is sourced from PubChem (CID 67847457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).