5-[5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-pyrrol-2-yl]-N-[4-(dimethylamino)phenyl]pentanamide

C26H31N3O3 — CID 57064590

IUPAC5-[5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-pyrrol-2-yl]-N-[4-(dimethylamino)phenyl]pentanamide
SMILESCN(C)c1ccc(NC(=O)CCCCc2ccc(CC3COc4ccccc4O3)[nH]2)cc1
InChIInChI=1S/C26H31N3O3/c1-29(2)22-15-13-20(14-16-22)28-26(30)10-6-3-7-19-11-12-21(27-19)17-23-18-31-24-8-4-5-9-25(24)32-23/h4-5,8-9,11-16,23,27H,3,6-7,10,17-18H2,1-2H3,(H,28,30)
InChIKeyNCKRXIBKXLDHOX-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.81
Rot. Bonds9

About 5-[5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-pyrrol-2-yl]-N-[4-(dimethylamino)phenyl]pentanamide

5-[5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-pyrrol-2-yl]-N-[4-(dimethylamino)phenyl]pentanamide (PubChem CID 57064590) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 5-[5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-pyrrol-2-yl]-N-[4-(dimethylamino)phenyl]pentanamide.

Molecular Properties

Compound Name5-[5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-pyrrol-2-yl]-N-[4-(dimethylamino)phenyl]pentanamide
PubChem CID57064590
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name5-[5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-pyrrol-2-yl]-N-[4-(dimethylamino)phenyl]pentanamide
SMILESCN(C)c1ccc(NC(=O)CCCCc2ccc(CC3COc4ccccc4O3)[nH]2)cc1
InChIInChI=1S/C26H31N3O3/c1-29(2)22-15-13-20(14-16-22)28-26(30)10-6-3-7-19-11-12-21(27-19)17-23-18-31-24-8-4-5-9-25(24)32-23/h4-5,8-9,11-16,23,27H,3,6-7,10,17-18H2,1-2H3,(H,28,30)
InChIKeyNCKRXIBKXLDHOX-UHFFFAOYSA-N
XLogP4.81
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(dimethylamino)anilino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7918894
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4203490
5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]-N-(4-methylphenyl)pentanamide
CID 54084023
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-pyridin-4-ylpropanamide
CID 7392836
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-5-phenylpentanamide
CID 90622730
N-(4-acetamido-3-methylphenyl)-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]propanamide
CID 27378887
5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-[4-(trifluoromethyl)phenyl]pentanamide
CID 70297166
N-[4-(dimethylamino)phenyl]-3-phenylpropanamide
CID 874810
N-(4-bromophenyl)-2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]acetamide
CID 845205
N-[4-[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]propanoylamino]phenyl]-2-fluorobenzamide
CID 1251107
2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
CID 3513362
N-(3,4-dichlorophenyl)-5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]pentanamide
CID 19422081

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-pyrrol-2-yl]-N-[4-(dimethylamino)phenyl]pentanamide?
The IUPAC name of 5-[5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-pyrrol-2-yl]-N-[4-(dimethylamino)phenyl]pentanamide (CID 57064590) is 5-[5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-pyrrol-2-yl]-N-[4-(dimethylamino)phenyl]pentanamide.
What is the SMILES notation for 5-[5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-pyrrol-2-yl]-N-[4-(dimethylamino)phenyl]pentanamide?
The canonical SMILES for 5-[5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-pyrrol-2-yl]-N-[4-(dimethylamino)phenyl]pentanamide is CN(C)c1ccc(NC(=O)CCCCc2ccc(CC3COc4ccccc4O3)[nH]2)cc1.
What is the InChIKey of 5-[5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-pyrrol-2-yl]-N-[4-(dimethylamino)phenyl]pentanamide?
The InChIKey is NCKRXIBKXLDHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-29(2)22-15-13-20(14-16-22)28-26(30)10-6-3-7-19-11-12-21(27-19)17-23-18-31-24-8-4-5-9-25(24)32-23/h4-5,8-9,11-16,23,27H,3,6-7,10,17-18H2,1-2H3,(H,28,30).
What are the key properties of 5-[5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-pyrrol-2-yl]-N-[4-(dimethylamino)phenyl]pentanamide?
5-[5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-pyrrol-2-yl]-N-[4-(dimethylamino)phenyl]pentanamide has a molecular weight of 433.55 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-pyrrol-2-yl]-N-[4-(dimethylamino)phenyl]pentanamide is sourced from PubChem (CID 57064590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).