1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide

C19H25N5O4 — CID 45214018

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide
SMILESO=C(NCCCN1CCOCC1)c1cn(CC2COc3ccccc3O2)nn1
InChIInChI=1S/C19H25N5O4/c25-19(20-6-3-7-23-8-10-26-11-9-23)16-13-24(22-21-16)12-15-14-27-17-4-1-2-5-18(17)28-15/h1-2,4-5,13,15H,3,6-12,14H2,(H,20,25)
InChIKeyCEMOXVYSERCSSH-UHFFFAOYSA-N
MW387.44 g/mol
LogP0.57
Rot. Bonds7

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide (PubChem CID 45214018) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide
PubChem CID45214018
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide
SMILESO=C(NCCCN1CCOCC1)c1cn(CC2COc3ccccc3O2)nn1
InChIInChI=1S/C19H25N5O4/c25-19(20-6-3-7-23-8-10-26-11-9-23)16-13-24(22-21-16)12-15-14-27-17-4-1-2-5-18(17)28-15/h1-2,4-5,13,15H,3,6-12,14H2,(H,20,25)
InChIKeyCEMOXVYSERCSSH-UHFFFAOYSA-N
XLogP0.57
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111026780
[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-thiomorpholin-4-ylmethanone
CID 45171558
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[2-(dimethylamino)ethyl]-N-ethyltriazole-4-carboxamide
CID 95722318
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenyltriazole
CID 72543894
N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-1-(2-piperidin-1-ylethyl)triazole-4-carboxamide
CID 42363556
1-(2-morpholin-4-ylethyl)-N-[(4-phenyloxan-4-yl)methyl]triazole-4-carboxamide
CID 74229926
1-(cyclohexylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyltriazole-4-carboxamide
CID 56716937
N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-1H-indole-3-carboxamide
CID 99875901
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-phenylurea
CID 90622743
(3R)-N-[3-(azepan-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41368308
6-morpholin-4-yl-N-(3-morpholin-4-ylpropyl)pyridine-2-carboxamide
CID 84573956
1-N,4-N-bis(3-morpholin-4-ylpropyl)benzene-1,4-dicarboxamide;hydrochloride
CID 54609927

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide (CID 45214018) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide is O=C(NCCCN1CCOCC1)c1cn(CC2COc3ccccc3O2)nn1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide?
The InChIKey is CEMOXVYSERCSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4/c25-19(20-6-3-7-23-8-10-26-11-9-23)16-13-24(22-21-16)12-15-14-27-17-4-1-2-5-18(17)28-15/h1-2,4-5,13,15H,3,6-12,14H2,(H,20,25).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide has a molecular weight of 387.44 g/mol, XLogP of 0.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide is sourced from PubChem (CID 45214018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).