1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2,5-dimethylpyrrole-3-carboxamide

C28H33N3O5 — CID 55573458

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2,5-dimethylpyrrole-3-carboxamide
SMILESCOc1ccc(C(CNC(=O)c2cc(C)n(-c3ccc4c(c3)OCCO4)c2C)N2CCOCC2)cc1
InChIInChI=1S/C28H33N3O5/c1-19-16-24(20(2)31(19)22-6-9-26-27(17-22)36-15-14-35-26)28(32)29-18-25(30-10-12-34-13-11-30)21-4-7-23(33-3)8-5-21/h4-9,16-17,25H,10-15,18H2,1-3H3,(H,29,32)
InChIKeyMFLUQJJPVHFAQJ-UHFFFAOYSA-N
MW491.59 g/mol
LogP3.68
Rot. Bonds7

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2,5-dimethylpyrrole-3-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 55573458) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2,5-dimethylpyrrole-3-carboxamide
PubChem CID55573458
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2,5-dimethylpyrrole-3-carboxamide
SMILESCOc1ccc(C(CNC(=O)c2cc(C)n(-c3ccc4c(c3)OCCO4)c2C)N2CCOCC2)cc1
InChIInChI=1S/C28H33N3O5/c1-19-16-24(20(2)31(19)22-6-9-26-27(17-22)36-15-14-35-26)28(32)29-18-25(30-10-12-34-13-11-30)21-4-7-23(33-3)8-5-21/h4-9,16-17,25H,10-15,18H2,1-3H3,(H,29,32)
InChIKeyMFLUQJJPVHFAQJ-UHFFFAOYSA-N
XLogP3.68
TPSA74.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2,5-dimethylpyrrole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2,5-dimethylfuran-3-carboxamide
CID 2998590
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]pyrrole-3-carboxamide
CID 55642248
N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 30530200
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]cyclopentane-1-carboxamide
CID 55526551
2-hydroxy-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4-methylbenzamide
CID 51186231
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide
CID 78842927
1-(3-methoxyphenyl)-2,5-dimethyl-N-(3-methyl-2-morpholin-4-ylbutyl)pyrrole-3-carboxamide
CID 55910695
4-methoxy-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]benzamide
CID 17011129
4-methoxy-N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]benzamide
CID 31460518
N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-5-methyl-1-phenylpyrazole-3-carboxamide
CID 55754690
3-methoxy-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4-methylbenzamide
CID 18161673
N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 25467103

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2,5-dimethylpyrrole-3-carboxamide (CID 55573458) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2,5-dimethylpyrrole-3-carboxamide is COc1ccc(C(CNC(=O)c2cc(C)n(-c3ccc4c(c3)OCCO4)c2C)N2CCOCC2)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is MFLUQJJPVHFAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-19-16-24(20(2)31(19)22-6-9-26-27(17-22)36-15-14-35-26)28(32)29-18-25(30-10-12-34-13-11-30)21-4-7-23(33-3)8-5-21/h4-9,16-17,25H,10-15,18H2,1-3H3,(H,29,32).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2,5-dimethylpyrrole-3-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 491.59 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 55573458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).