(2S,5R)-5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propyloxolane-2-carboxamide

C18H26N2O4 — CID 120783912

IUPAC(2S,5R)-5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propyloxolane-2-carboxamide
SMILESCCCN(CC1COc2ccccc2O1)C(=O)[C@@H]1CC[C@H](CN)O1
InChIInChI=1S/C18H26N2O4/c1-2-9-20(18(21)17-8-7-13(10-19)23-17)11-14-12-22-15-5-3-4-6-16(15)24-14/h3-6,13-14,17H,2,7-12,19H2,1H3/t13-,14?,17+/m1/s1
InChIKeyQOXFEINLPOGUMM-HFIQTRLSSA-N
MW334.42 g/mol
LogP1.57
Rot. Bonds6

About (2S,5R)-5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propyloxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propyloxolane-2-carboxamide (PubChem CID 120783912) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propyloxolane-2-carboxamide
PubChem CID120783912
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name(2S,5R)-5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propyloxolane-2-carboxamide
SMILESCCCN(CC1COc2ccccc2O1)C(=O)[C@@H]1CC[C@H](CN)O1
InChIInChI=1S/C18H26N2O4/c1-2-9-20(18(21)17-8-7-13(10-19)23-17)11-14-12-22-15-5-3-4-6-16(15)24-14/h3-6,13-14,17H,2,7-12,19H2,1H3/t13-,14?,17+/m1/s1
InChIKeyQOXFEINLPOGUMM-HFIQTRLSSA-N
XLogP1.57
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,5R)-5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propyloxolane-2-carboxamide with MolForge

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Related Compounds

2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propylacetamide;hydrochloride
CID 119268330
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propylpropanamide;hydrochloride
CID 119268328
(4R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-oxo-N-propylimidazolidine-4-carboxamide
CID 97098697
(2S,5R)-5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxolane-2-carboxamide;hydrochloride
CID 120783535
2-cyclopentyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propylacetamide
CID 112793656
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 60718700
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propylpyridine-2-carboxamide
CID 94332608
3-cyclopropyl-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea
CID 7945176
(2S,5R)-5-(aminomethyl)-N-[2-(3-fluorophenyl)ethyl]-N-propyloxolane-2-carboxamide
CID 120793404
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-N-propyl-1,2-oxazole-3-carboxamide
CID 112793607
2,3-dihydro-1,4-benzodioxin-3-ylmethanamine
CID 15053
(2S,5R)-5-(aminomethyl)-N-benzyl-N-(2-methoxyethyl)oxolane-2-carboxamide
CID 120783698

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propyloxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propyloxolane-2-carboxamide (CID 120783912) is (2S,5R)-5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propyloxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propyloxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propyloxolane-2-carboxamide is CCCN(CC1COc2ccccc2O1)C(=O)[C@@H]1CC[C@H](CN)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propyloxolane-2-carboxamide?
The InChIKey is QOXFEINLPOGUMM-HFIQTRLSSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-2-9-20(18(21)17-8-7-13(10-19)23-17)11-14-12-22-15-5-3-4-6-16(15)24-14/h3-6,13-14,17H,2,7-12,19H2,1H3/t13-,14?,17+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propyloxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propyloxolane-2-carboxamide has a molecular weight of 334.42 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propyloxolane-2-carboxamide is sourced from PubChem (CID 120783912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).