N-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C19H23N3O4 — CID 3430156

IUPACN-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOCCn1c(C)cc(C=NNC(=O)C2COc3ccccc3O2)c1C
InChIInChI=1S/C19H23N3O4/c1-13-10-15(14(2)22(13)8-9-24-3)11-20-21-19(23)18-12-25-16-6-4-5-7-17(16)26-18/h4-7,10-11,18H,8-9,12H2,1-3H3,(H,21,23)
InChIKeyQSEWQVNWFBIIKM-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.04
Rot. Bonds6

About N-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 3430156) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is N-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID3430156
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC NameN-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOCCn1c(C)cc(C=NNC(=O)C2COc3ccccc3O2)c1C
InChIInChI=1S/C19H23N3O4/c1-13-10-15(14(2)22(13)8-9-24-3)11-20-21-19(23)18-12-25-16-6-4-5-7-17(16)26-18/h4-7,10-11,18H,8-9,12H2,1-3H3,(H,21,23)
InChIKeyQSEWQVNWFBIIKM-UHFFFAOYSA-N
XLogP2.04
TPSA74.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5039465
N-[(E)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42912500
(3R)-N-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9143527
N-[(E)-(2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5331404
(3R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757946
(3S)-N-[(E)-(2-hydroxy-4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135688081
(3S)-N-[(Z)-(2-hydroxy-4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757951
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135683873
(3S)-N-[(Z)-(2-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9238606
(3S)-N-[(Z)-(2-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5400632
1-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 5021371
(3R)-N-[(E)-(1-methylindol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 6866552

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 3430156) is N-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COCCn1c(C)cc(C=NNC(=O)C2COc3ccccc3O2)c1C.
What is the InChIKey of N-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is QSEWQVNWFBIIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-13-10-15(14(2)22(13)8-9-24-3)11-20-21-19(23)18-12-25-16-6-4-5-7-17(16)26-18/h4-7,10-11,18H,8-9,12H2,1-3H3,(H,21,23).
What are the key properties of N-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 357.41 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 3430156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).