2-[2-(pentadecylcarbamoyloxy)ethoxy]ethyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate

C29H49N3O6 — CID 19886489

IUPAC2-[2-(pentadecylcarbamoyloxy)ethoxy]ethyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate
SMILESCCCCCCCCCCCCCCCNC(=O)OCCOCCOC(=O)N(Cc1ccccn1)C(C)=O
InChIInChI=1S/C29H49N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-20-31-28(34)37-23-21-36-22-24-38-29(35)32(26(2)33)25-27-18-15-17-19-30-27/h15,17-19H,3-14,16,20-25H2,1-2H3,(H,31,34)
InChIKeyYMMYKVRRBFDYCX-UHFFFAOYSA-N
MW535.73 g/mol
LogP6.40
Rot. Bonds22

About 2-[2-(pentadecylcarbamoyloxy)ethoxy]ethyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate

2-[2-(pentadecylcarbamoyloxy)ethoxy]ethyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate (PubChem CID 19886489) has the molecular formula C29H49N3O6 and a molecular weight of 535.73 g/mol. Its IUPAC name is 2-[2-(pentadecylcarbamoyloxy)ethoxy]ethyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate.

Molecular Properties

Compound Name2-[2-(pentadecylcarbamoyloxy)ethoxy]ethyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate
PubChem CID19886489
Molecular FormulaC29H49N3O6
Molecular Weight535.73 g/mol
Exact Mass535.36
IUPAC Name2-[2-(pentadecylcarbamoyloxy)ethoxy]ethyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate
SMILESCCCCCCCCCCCCCCCNC(=O)OCCOCCOC(=O)N(Cc1ccccn1)C(C)=O
InChIInChI=1S/C29H49N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-20-31-28(34)37-23-21-36-22-24-38-29(35)32(26(2)33)25-27-18-15-17-19-30-27/h15,17-19H,3-14,16,20-25H2,1-2H3,(H,31,34)
InChIKeyYMMYKVRRBFDYCX-UHFFFAOYSA-N
XLogP6.40
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.73
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,4S)-4-(octadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate
CID 70341859
2-[2-[acetyl(pyridin-2-ylmethyl)carbamoyl]oxyethoxy]ethyl 2,2-dimethylpropanoate
CID 19886461
[(2R,4S)-4-(hexadecoxymethyl)oxetan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate
CID 70341365
[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-(2,2-dimethylpropanoyl)-N-(pyridin-2-ylmethyl)carbamate
CID 21245887
[(2R,4R)-4-(hexadecoxymethyl)thietan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate
CID 70341830
3-[acetyl(pyridin-2-ylmethyl)amino]-N-pentylpropanamide
CID 113120223
3-[bis(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide
CID 10885861
[4-(pyridin-2-ylmethylcarbamoyloxymethyl)thietan-2-yl]methyl N-hexadecylcarbamate
CID 57311599
[1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclobutyl]methyl N-octadecylcarbamate
CID 21463407
[1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclopentyl]methyl N-hexadecylcarbamate
CID 21463473
2-(2-hydroxyethoxy)ethyl N-octadecylcarbamate
CID 14782678
2-[methylsulfonyl(pyridin-2-ylmethyl)amino]-N-pentylacetamide
CID 113151480

Frequently Asked Questions

What is the IUPAC name of 2-[2-(pentadecylcarbamoyloxy)ethoxy]ethyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate?
The IUPAC name of 2-[2-(pentadecylcarbamoyloxy)ethoxy]ethyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate (CID 19886489) is 2-[2-(pentadecylcarbamoyloxy)ethoxy]ethyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate.
What is the SMILES notation for 2-[2-(pentadecylcarbamoyloxy)ethoxy]ethyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate?
The canonical SMILES for 2-[2-(pentadecylcarbamoyloxy)ethoxy]ethyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate is CCCCCCCCCCCCCCCNC(=O)OCCOCCOC(=O)N(Cc1ccccn1)C(C)=O.
What is the InChIKey of 2-[2-(pentadecylcarbamoyloxy)ethoxy]ethyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate?
The InChIKey is YMMYKVRRBFDYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-20-31-28(34)37-23-21-36-22-24-38-29(35)32(26(2)33)25-27-18-15-17-19-30-27/h15,17-19H,3-14,16,20-25H2,1-2H3,(H,31,34).
What are the key properties of 2-[2-(pentadecylcarbamoyloxy)ethoxy]ethyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate?
2-[2-(pentadecylcarbamoyloxy)ethoxy]ethyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate has a molecular weight of 535.73 g/mol, XLogP of 6.40, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(pentadecylcarbamoyloxy)ethoxy]ethyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate is sourced from PubChem (CID 19886489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).