[3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)carbamoyl]oxypropyl] N-[2-(3,4-dihydropyridin-6-yl)ethyl]-N-methylcarbamate

C21H30N4O5 — CID 178172646

IUPAC[3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)carbamoyl]oxypropyl] N-[2-(3,4-dihydropyridin-6-yl)ethyl]-N-methylcarbamate
SMILESCN(CCC1=CCCC=N1)C(=O)OCC(CO)OC(=O)N(C)CCc1ccccn1
InChIInChI=1S/C21H30N4O5/c1-24(13-9-17-7-3-5-11-22-17)20(27)29-16-19(15-26)30-21(28)25(2)14-10-18-8-4-6-12-23-18/h4,6-8,11-12,19,26H,3,5,9-10,13-16H2,1-2H3
InChIKeyWQDKUQZEFSKBCC-UHFFFAOYSA-N
MW418.49 g/mol
LogP2.26
Rot. Bonds10

About [3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)carbamoyl]oxypropyl] N-[2-(3,4-dihydropyridin-6-yl)ethyl]-N-methylcarbamate

[3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)carbamoyl]oxypropyl] N-[2-(3,4-dihydropyridin-6-yl)ethyl]-N-methylcarbamate (PubChem CID 178172646) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is [3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)carbamoyl]oxypropyl] N-[2-(3,4-dihydropyridin-6-yl)ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name[3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)carbamoyl]oxypropyl] N-[2-(3,4-dihydropyridin-6-yl)ethyl]-N-methylcarbamate
PubChem CID178172646
Molecular FormulaC21H30N4O5
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Name[3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)carbamoyl]oxypropyl] N-[2-(3,4-dihydropyridin-6-yl)ethyl]-N-methylcarbamate
SMILESCN(CCC1=CCCC=N1)C(=O)OCC(CO)OC(=O)N(C)CCc1ccccn1
InChIInChI=1S/C21H30N4O5/c1-24(13-9-17-7-3-5-11-22-17)20(27)29-16-19(15-26)30-21(28)25(2)14-10-18-8-4-6-12-23-18/h4,6-8,11-12,19,26H,3,5,9-10,13-16H2,1-2H3
InChIKeyWQDKUQZEFSKBCC-UHFFFAOYSA-N
XLogP2.26
TPSA104.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-3-hydroxy-N-methyl-N-(2-pyridin-2-ylethyl)propanamide
CID 115180171
[3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl] N-methyl-N-(2-pyridin-2-ylethyl)carbamate
CID 178172851
phenyl N-methyl-N-(2-pyridin-2-ylethyl)carbamate
CID 60681158
ethane;N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 143678158
2-amino-N-methyl-N-(2-pyridin-2-ylethyl)-2-thiophen-2-ylacetamide
CID 115285974
2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoacetic acid
CID 43445021
methyl 2-[methyl(2-pyridin-2-ylethyl)carbamoyl]butanoate
CID 115187986
2-[methyl(2-pyridin-2-ylethyl)amino]-1-phenylpropan-1-one
CID 43228048
4-ethoxy-N-methyl-N-(2-pyridin-2-ylethyl)benzamide
CID 56809954
2,6-diamino-N-methyl-N-(2-pyridin-2-ylethyl)hexanamide
CID 178172548
3-methyl-2-[methyl(2-pyridin-2-ylethyl)amino]butan-1-ol
CID 115137806
2-bromo-N,2-dimethyl-N-(2-pyridin-2-ylethyl)propanamide
CID 116816951

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)carbamoyl]oxypropyl] N-[2-(3,4-dihydropyridin-6-yl)ethyl]-N-methylcarbamate?
The IUPAC name of [3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)carbamoyl]oxypropyl] N-[2-(3,4-dihydropyridin-6-yl)ethyl]-N-methylcarbamate (CID 178172646) is [3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)carbamoyl]oxypropyl] N-[2-(3,4-dihydropyridin-6-yl)ethyl]-N-methylcarbamate.
What is the SMILES notation for [3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)carbamoyl]oxypropyl] N-[2-(3,4-dihydropyridin-6-yl)ethyl]-N-methylcarbamate?
The canonical SMILES for [3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)carbamoyl]oxypropyl] N-[2-(3,4-dihydropyridin-6-yl)ethyl]-N-methylcarbamate is CN(CCC1=CCCC=N1)C(=O)OCC(CO)OC(=O)N(C)CCc1ccccn1.
What is the InChIKey of [3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)carbamoyl]oxypropyl] N-[2-(3,4-dihydropyridin-6-yl)ethyl]-N-methylcarbamate?
The InChIKey is WQDKUQZEFSKBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O5/c1-24(13-9-17-7-3-5-11-22-17)20(27)29-16-19(15-26)30-21(28)25(2)14-10-18-8-4-6-12-23-18/h4,6-8,11-12,19,26H,3,5,9-10,13-16H2,1-2H3.
What are the key properties of [3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)carbamoyl]oxypropyl] N-[2-(3,4-dihydropyridin-6-yl)ethyl]-N-methylcarbamate?
[3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)carbamoyl]oxypropyl] N-[2-(3,4-dihydropyridin-6-yl)ethyl]-N-methylcarbamate has a molecular weight of 418.49 g/mol, XLogP of 2.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)carbamoyl]oxypropyl] N-[2-(3,4-dihydropyridin-6-yl)ethyl]-N-methylcarbamate is sourced from PubChem (CID 178172646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).