[3-[2-(2-benzyldecylamino)ethylcarbamoyloxy]-2-hydroxypropyl] 2-methylpropanoate

C27H46N2O5 — CID 54504792

IUPAC[3-[2-(2-benzyldecylamino)ethylcarbamoyloxy]-2-hydroxypropyl] 2-methylpropanoate
SMILESCCCCCCCCC(CNCCNC(=O)OCC(O)COC(=O)C(C)C)Cc1ccccc1
InChIInChI=1S/C27H46N2O5/c1-4-5-6-7-8-10-15-24(18-23-13-11-9-12-14-23)19-28-16-17-29-27(32)34-21-25(30)20-33-26(31)22(2)3/h9,11-14,22,24-25,28,30H,4-8,10,15-21H2,1-3H3,(H,29,32)
InChIKeyYEXVDPLHVJOTDY-UHFFFAOYSA-N
MW478.67 g/mol
LogP4.47
Rot. Bonds19

About [3-[2-(2-benzyldecylamino)ethylcarbamoyloxy]-2-hydroxypropyl] 2-methylpropanoate

[3-[2-(2-benzyldecylamino)ethylcarbamoyloxy]-2-hydroxypropyl] 2-methylpropanoate (PubChem CID 54504792) has the molecular formula C27H46N2O5 and a molecular weight of 478.67 g/mol. Its IUPAC name is [3-[2-(2-benzyldecylamino)ethylcarbamoyloxy]-2-hydroxypropyl] 2-methylpropanoate.

Molecular Properties

Compound Name[3-[2-(2-benzyldecylamino)ethylcarbamoyloxy]-2-hydroxypropyl] 2-methylpropanoate
PubChem CID54504792
Molecular FormulaC27H46N2O5
Molecular Weight478.67 g/mol
Exact Mass478.34
IUPAC Name[3-[2-(2-benzyldecylamino)ethylcarbamoyloxy]-2-hydroxypropyl] 2-methylpropanoate
SMILESCCCCCCCCC(CNCCNC(=O)OCC(O)COC(=O)C(C)C)Cc1ccccc1
InChIInChI=1S/C27H46N2O5/c1-4-5-6-7-8-10-15-24(18-23-13-11-9-12-14-23)19-28-16-17-29-27(32)34-21-25(30)20-33-26(31)22(2)3/h9,11-14,22,24-25,28,30H,4-8,10,15-21H2,1-3H3,(H,29,32)
InChIKeyYEXVDPLHVJOTDY-UHFFFAOYSA-N
XLogP4.47
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.67
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-[2-(2-benzyldecylamino)ethylcarbamoyloxy]-2-hydroxypropyl] 2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzyl-N-propylheptan-1-amine
CID 63496184
2-[(3-amino-4-benzylheptadecyl)carbamoyloxy]ethyl 2-methylpropanoate
CID 67847440
[2-hydroxy-3-[2-[methyl(11-phenylundecyl)amino]ethylcarbamoyloxy]propyl] 2-methylpropanoate
CID 67847449
[4-(2-benzyldodecylamino)-2-carbamoyloxybutyl] 2-methylprop-2-enoate
CID 56985786
N-(2-benzylheptyl)-4-methylpentanamide
CID 176730327
[3-[(1-dodecylpyridin-1-ium-3-yl)methylcarbamoyloxy]-2-hydroxypropyl] 2-methylpropanoate
CID 22067478
7-octadecyl-1-phenylpentacosan-2-ol
CID 162497246
2-hydroxyethyl N-[1-(2-benzyldecylamino)ethyl]carbamate
CID 22067466
2-benzyl-N-methyldecan-1-amine
CID 63498488
2-benzyl-N-(2-methoxyethyl)hexan-1-amine
CID 62725458
2-benzyltetradecylbenzene
CID 22920205
2-methylpropyl 2-benzylicosanoate
CID 70480410

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-benzyldecylamino)ethylcarbamoyloxy]-2-hydroxypropyl] 2-methylpropanoate?
The IUPAC name of [3-[2-(2-benzyldecylamino)ethylcarbamoyloxy]-2-hydroxypropyl] 2-methylpropanoate (CID 54504792) is [3-[2-(2-benzyldecylamino)ethylcarbamoyloxy]-2-hydroxypropyl] 2-methylpropanoate.
What is the SMILES notation for [3-[2-(2-benzyldecylamino)ethylcarbamoyloxy]-2-hydroxypropyl] 2-methylpropanoate?
The canonical SMILES for [3-[2-(2-benzyldecylamino)ethylcarbamoyloxy]-2-hydroxypropyl] 2-methylpropanoate is CCCCCCCCC(CNCCNC(=O)OCC(O)COC(=O)C(C)C)Cc1ccccc1.
What is the InChIKey of [3-[2-(2-benzyldecylamino)ethylcarbamoyloxy]-2-hydroxypropyl] 2-methylpropanoate?
The InChIKey is YEXVDPLHVJOTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N2O5/c1-4-5-6-7-8-10-15-24(18-23-13-11-9-12-14-23)19-28-16-17-29-27(32)34-21-25(30)20-33-26(31)22(2)3/h9,11-14,22,24-25,28,30H,4-8,10,15-21H2,1-3H3,(H,29,32).
What are the key properties of [3-[2-(2-benzyldecylamino)ethylcarbamoyloxy]-2-hydroxypropyl] 2-methylpropanoate?
[3-[2-(2-benzyldecylamino)ethylcarbamoyloxy]-2-hydroxypropyl] 2-methylpropanoate has a molecular weight of 478.67 g/mol, XLogP of 4.47, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-benzyldecylamino)ethylcarbamoyloxy]-2-hydroxypropyl] 2-methylpropanoate is sourced from PubChem (CID 54504792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).