N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide

C21H25N3O4 — CID 110288155

IUPACN-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCOCCN1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)CC1
InChIInChI=1S/C21H25N3O4/c1-26-13-12-23-8-10-24(11-9-23)18-5-3-17(4-6-18)22-21(25)16-2-7-19-20(14-16)28-15-27-19/h2-7,14H,8-13,15H2,1H3,(H,22,25)
InChIKeyXHWZUIIKUYNNCG-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.44
Rot. Bonds6

About N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide

N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 110288155) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID110288155
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC NameN-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCOCCN1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)CC1
InChIInChI=1S/C21H25N3O4/c1-26-13-12-23-8-10-24(11-9-23)18-5-3-17(4-6-18)22-21(25)16-2-7-19-20(14-16)28-15-27-19/h2-7,14H,8-13,15H2,1H3,(H,22,25)
InChIKeyXHWZUIIKUYNNCG-UHFFFAOYSA-N
XLogP2.44
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-ethylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 1090054
3,4-dimethoxy-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]benzamide
CID 110288135
N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 42767021
N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1090051
N-[4-(azepan-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7582189
N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 42266252
ethyl 4-[[1-[4-(1,3-benzodioxole-5-carbonylamino)phenyl]piperidin-4-yl]amino]piperidine-1-carboxylate
CID 25465200
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 1443738
4-(2-methoxyethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxamide
CID 113105001
N-(2-morpholin-4-ylethoxy)-1,3-benzodioxole-5-carboxamide
CID 110642786
N-[4-(2-oxopropylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 22299162
N-(3,4-dimethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 16619123

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide (CID 110288155) is N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide is COCCN1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)CC1.
What is the InChIKey of N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is XHWZUIIKUYNNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-26-13-12-23-8-10-24(11-9-23)18-5-3-17(4-6-18)22-21(25)16-2-7-19-20(14-16)28-15-27-19/h2-7,14H,8-13,15H2,1H3,(H,22,25).
What are the key properties of N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 383.45 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 110288155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).