N-[2-[4-(2-chlorophenoxy)butanoylamino]ethyl]-1,3-benzodioxole-5-carboxamide

C20H21ClN2O5 — CID 108541794

IUPACN-[2-[4-(2-chlorophenoxy)butanoylamino]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(CCCOc1ccccc1Cl)NCCNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H21ClN2O5/c21-15-4-1-2-5-16(15)26-11-3-6-19(24)22-9-10-23-20(25)14-7-8-17-18(12-14)28-13-27-17/h1-2,4-5,7-8,12H,3,6,9-11,13H2,(H,22,24)(H,23,25)
InChIKeyPWBJMWLOWFSTSL-UHFFFAOYSA-N
MW404.85 g/mol
LogP2.77
Rot. Bonds9

About N-[2-[4-(2-chlorophenoxy)butanoylamino]ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[4-(2-chlorophenoxy)butanoylamino]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 108541794) has the molecular formula C20H21ClN2O5 and a molecular weight of 404.85 g/mol. Its IUPAC name is N-[2-[4-(2-chlorophenoxy)butanoylamino]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(2-chlorophenoxy)butanoylamino]ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID108541794
Molecular FormulaC20H21ClN2O5
Molecular Weight404.85 g/mol
Exact Mass404.11
IUPAC NameN-[2-[4-(2-chlorophenoxy)butanoylamino]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(CCCOc1ccccc1Cl)NCCNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H21ClN2O5/c21-15-4-1-2-5-16(15)26-11-3-6-19(24)22-9-10-23-20(25)14-7-8-17-18(12-14)28-13-27-17/h1-2,4-5,7-8,12H,3,6,9-11,13H2,(H,22,24)(H,23,25)
InChIKeyPWBJMWLOWFSTSL-UHFFFAOYSA-N
XLogP2.77
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-methoxypropanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 108542767
N-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide
CID 4106105
N-[2-(4-oxopentanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 108542975
N-[4-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-oxobutyl]benzamide
CID 39761126
3,4-dichloro-N-[2-(2-chlorophenoxy)ethyl]benzamide
CID 113099351
N-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 108542972
N-(3-amino-3-oxopropyl)-1,3-benzodioxole-5-carboxamide
CID 82083552
N-[2-(N-acetyl-2,6-dichloroanilino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 113063804
4-(2-chlorophenoxy)-N-[2-(ethylsulfonylamino)ethyl]butanamide
CID 108573011
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide
CID 113103071
N-[2-[4-(2,4-dichlorophenoxy)butanoylamino]ethyl]-2-fluorobenzamide
CID 60551379
N-(3-aminobutyl)-4-(2-chlorophenoxy)butanamide
CID 119499643

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-chlorophenoxy)butanoylamino]ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[4-(2-chlorophenoxy)butanoylamino]ethyl]-1,3-benzodioxole-5-carboxamide (CID 108541794) is N-[2-[4-(2-chlorophenoxy)butanoylamino]ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[4-(2-chlorophenoxy)butanoylamino]ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[4-(2-chlorophenoxy)butanoylamino]ethyl]-1,3-benzodioxole-5-carboxamide is O=C(CCCOc1ccccc1Cl)NCCNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[4-(2-chlorophenoxy)butanoylamino]ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is PWBJMWLOWFSTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5/c21-15-4-1-2-5-16(15)26-11-3-6-19(24)22-9-10-23-20(25)14-7-8-17-18(12-14)28-13-27-17/h1-2,4-5,7-8,12H,3,6,9-11,13H2,(H,22,24)(H,23,25).
What are the key properties of N-[2-[4-(2-chlorophenoxy)butanoylamino]ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[4-(2-chlorophenoxy)butanoylamino]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 404.85 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-chlorophenoxy)butanoylamino]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 108541794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).