[3-hydroxy-2-(pyridin-2-ylmethylcarbamoyloxy)propyl] N-(3-hydroxypropyl)carbamate

C14H21N3O6 — CID 67808772

IUPAC[3-hydroxy-2-(pyridin-2-ylmethylcarbamoyloxy)propyl] N-(3-hydroxypropyl)carbamate
SMILESO=C(NCCCO)OCC(CO)OC(=O)NCc1ccccn1
InChIInChI=1S/C14H21N3O6/c18-7-3-6-16-13(20)22-10-12(9-19)23-14(21)17-8-11-4-1-2-5-15-11/h1-2,4-5,12,18-19H,3,6-10H2,(H,16,20)(H,17,21)
InChIKeyQRQKRJBGCKEBAS-UHFFFAOYSA-N
MW327.34 g/mol
LogP-0.22
Rot. Bonds9

About [3-hydroxy-2-(pyridin-2-ylmethylcarbamoyloxy)propyl] N-(3-hydroxypropyl)carbamate

[3-hydroxy-2-(pyridin-2-ylmethylcarbamoyloxy)propyl] N-(3-hydroxypropyl)carbamate (PubChem CID 67808772) has the molecular formula C14H21N3O6 and a molecular weight of 327.34 g/mol. Its IUPAC name is [3-hydroxy-2-(pyridin-2-ylmethylcarbamoyloxy)propyl] N-(3-hydroxypropyl)carbamate.

Molecular Properties

Compound Name[3-hydroxy-2-(pyridin-2-ylmethylcarbamoyloxy)propyl] N-(3-hydroxypropyl)carbamate
PubChem CID67808772
Molecular FormulaC14H21N3O6
Molecular Weight327.34 g/mol
Exact Mass327.14
IUPAC Name[3-hydroxy-2-(pyridin-2-ylmethylcarbamoyloxy)propyl] N-(3-hydroxypropyl)carbamate
SMILESO=C(NCCCO)OCC(CO)OC(=O)NCc1ccccn1
InChIInChI=1S/C14H21N3O6/c18-7-3-6-16-13(20)22-10-12(9-19)23-14(21)17-8-11-4-1-2-5-15-11/h1-2,4-5,12,18-19H,3,6-10H2,(H,16,20)(H,17,21)
InChIKeyQRQKRJBGCKEBAS-UHFFFAOYSA-N
XLogP-0.22
TPSA130.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-3-(pyridin-2-ylmethylcarbamoyloxy)propyl] N-[10-(dimethylcarbamoylamino)decyl]carbamate
CID 19000023
[4-(chloromethyl)phenyl]methyl N-(pyridin-2-ylmethyl)carbamate
CID 143186995
1-(3-hydroxypropyl)-3-(2-pyridin-2-ylethyl)urea
CID 110892181
[2-ethoxy-3-(pyridin-2-ylmethylcarbamoyloxy)propyl] 4-hydroxypiperidine-1-carboxylate
CID 18999979
[4-(pyridin-2-ylmethylcarbamoyloxymethyl)thietan-2-yl]methyl N-hexadecylcarbamate
CID 57311599
[1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclopentyl]methyl N-hexadecylcarbamate
CID 21463473
[1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclobutyl]methyl N-octadecylcarbamate
CID 21463407
tert-butyl N-[4-(pyridin-2-ylmethylamino)butyl]carbamate
CID 142416682
tert-butyl N-[6-(pyridin-2-ylmethylamino)hexyl]carbamate
CID 58185123
N-(2-aminoethyl)-N'-(pyridin-2-ylmethyl)oxamide
CID 43315841
pyridin-2-ylmethylcarbamothioic S-acid
CID 22756402
tert-butyl N-[3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]carbamate
CID 110971231

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(pyridin-2-ylmethylcarbamoyloxy)propyl] N-(3-hydroxypropyl)carbamate?
The IUPAC name of [3-hydroxy-2-(pyridin-2-ylmethylcarbamoyloxy)propyl] N-(3-hydroxypropyl)carbamate (CID 67808772) is [3-hydroxy-2-(pyridin-2-ylmethylcarbamoyloxy)propyl] N-(3-hydroxypropyl)carbamate.
What is the SMILES notation for [3-hydroxy-2-(pyridin-2-ylmethylcarbamoyloxy)propyl] N-(3-hydroxypropyl)carbamate?
The canonical SMILES for [3-hydroxy-2-(pyridin-2-ylmethylcarbamoyloxy)propyl] N-(3-hydroxypropyl)carbamate is O=C(NCCCO)OCC(CO)OC(=O)NCc1ccccn1.
What is the InChIKey of [3-hydroxy-2-(pyridin-2-ylmethylcarbamoyloxy)propyl] N-(3-hydroxypropyl)carbamate?
The InChIKey is QRQKRJBGCKEBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O6/c18-7-3-6-16-13(20)22-10-12(9-19)23-14(21)17-8-11-4-1-2-5-15-11/h1-2,4-5,12,18-19H,3,6-10H2,(H,16,20)(H,17,21).
What are the key properties of [3-hydroxy-2-(pyridin-2-ylmethylcarbamoyloxy)propyl] N-(3-hydroxypropyl)carbamate?
[3-hydroxy-2-(pyridin-2-ylmethylcarbamoyloxy)propyl] N-(3-hydroxypropyl)carbamate has a molecular weight of 327.34 g/mol, XLogP of -0.22, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(pyridin-2-ylmethylcarbamoyloxy)propyl] N-(3-hydroxypropyl)carbamate is sourced from PubChem (CID 67808772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).