[1-hydroxy-3-[methyl(octadecyl)amino]propan-2-yl] N-methylcarbamate

C24H50N2O3 — CID 19897849

IUPAC[1-hydroxy-3-[methyl(octadecyl)amino]propan-2-yl] N-methylcarbamate
SMILESCCCCCCCCCCCCCCCCCCN(C)CC(CO)OC(=O)NC
InChIInChI=1S/C24H50N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(3)21-23(22-27)29-24(28)25-2/h23,27H,4-22H2,1-3H3,(H,25,28)
InChIKeyOHTPZWRWJRNDGC-UHFFFAOYSA-N
MW414.68 g/mol
LogP5.90
Rot. Bonds21

About [1-hydroxy-3-[methyl(octadecyl)amino]propan-2-yl] N-methylcarbamate

[1-hydroxy-3-[methyl(octadecyl)amino]propan-2-yl] N-methylcarbamate (PubChem CID 19897849) has the molecular formula C24H50N2O3 and a molecular weight of 414.68 g/mol. Its IUPAC name is [1-hydroxy-3-[methyl(octadecyl)amino]propan-2-yl] N-methylcarbamate.

Molecular Properties

Compound Name[1-hydroxy-3-[methyl(octadecyl)amino]propan-2-yl] N-methylcarbamate
PubChem CID19897849
Molecular FormulaC24H50N2O3
Molecular Weight414.68 g/mol
Exact Mass414.38
IUPAC Name[1-hydroxy-3-[methyl(octadecyl)amino]propan-2-yl] N-methylcarbamate
SMILESCCCCCCCCCCCCCCCCCCN(C)CC(CO)OC(=O)NC
InChIInChI=1S/C24H50N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(3)21-23(22-27)29-24(28)25-2/h23,27H,4-22H2,1-3H3,(H,25,28)
InChIKeyOHTPZWRWJRNDGC-UHFFFAOYSA-N
XLogP5.90
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.68
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methyl-3-[methyl(octyl)amino]propanoate
CID 62011879
[2-[1,3-bis[hexyl(methyl)amino]propan-2-yloxycarbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 122416855
2-[dodecyl(methyl)amino]-N-methylacetamide
CID 87591465
2-[icosyl(methyl)amino]ethane-1,1-diol
CID 141462336
1-[methyl(octyl)amino]propan-2-ol
CID 62333367
(2R,3S,4R,5R)-6-[heptadecyl(methyl)amino]hexane-1,2,3,4,5-pentol
CID 10478004
6-[methyl(undecyl)amino]hexane-1,2,3,4,5-pentol
CID 72549336
(2R,3S,4R,5R)-6-[dodecyl(methyl)amino]hexane-1,2,3,4,5-pentol
CID 10316673
[3-[2-hydroxyethyl(methyl)amino]-2-tetradecanoyloxypropyl] tetradecanoate
CID 87500824
methyl 2-[methyl(nonyl)amino]acetate
CID 61238688
methyl 2-[methyl(octyl)amino]acetate
CID 62028594
(3-carbamoyloxy-1-hydroxyhenicosan-2-yl) N-methylcarbamate
CID 57023099

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-[methyl(octadecyl)amino]propan-2-yl] N-methylcarbamate?
The IUPAC name of [1-hydroxy-3-[methyl(octadecyl)amino]propan-2-yl] N-methylcarbamate (CID 19897849) is [1-hydroxy-3-[methyl(octadecyl)amino]propan-2-yl] N-methylcarbamate.
What is the SMILES notation for [1-hydroxy-3-[methyl(octadecyl)amino]propan-2-yl] N-methylcarbamate?
The canonical SMILES for [1-hydroxy-3-[methyl(octadecyl)amino]propan-2-yl] N-methylcarbamate is CCCCCCCCCCCCCCCCCCN(C)CC(CO)OC(=O)NC.
What is the InChIKey of [1-hydroxy-3-[methyl(octadecyl)amino]propan-2-yl] N-methylcarbamate?
The InChIKey is OHTPZWRWJRNDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(3)21-23(22-27)29-24(28)25-2/h23,27H,4-22H2,1-3H3,(H,25,28).
What are the key properties of [1-hydroxy-3-[methyl(octadecyl)amino]propan-2-yl] N-methylcarbamate?
[1-hydroxy-3-[methyl(octadecyl)amino]propan-2-yl] N-methylcarbamate has a molecular weight of 414.68 g/mol, XLogP of 5.90, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-[methyl(octadecyl)amino]propan-2-yl] N-methylcarbamate is sourced from PubChem (CID 19897849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).