N-[3-(3,4-dichlorophenyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide

C21H21Cl2NO4 — CID 60583514

IUPACN-[3-(3,4-dichlorophenyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCO2)NCCCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H21Cl2NO4/c22-16-5-3-14(12-17(16)23)2-1-9-24-21(26)8-6-18(25)15-4-7-19-20(13-15)28-11-10-27-19/h3-5,7,12-13H,1-2,6,8-11H2,(H,24,26)
InChIKeySNVXUIPVFSYIGQ-UHFFFAOYSA-N
MW422.31 g/mol
LogP4.48
Rot. Bonds8

About N-[3-(3,4-dichlorophenyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide

N-[3-(3,4-dichlorophenyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide (PubChem CID 60583514) has the molecular formula C21H21Cl2NO4 and a molecular weight of 422.31 g/mol. Its IUPAC name is N-[3-(3,4-dichlorophenyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[3-(3,4-dichlorophenyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
PubChem CID60583514
Molecular FormulaC21H21Cl2NO4
Molecular Weight422.31 g/mol
Exact Mass421.08
IUPAC NameN-[3-(3,4-dichlorophenyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCO2)NCCCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H21Cl2NO4/c22-16-5-3-14(12-17(16)23)2-1-9-24-21(26)8-6-18(25)15-4-7-19-20(13-15)28-11-10-27-19/h3-5,7,12-13H,1-2,6,8-11H2,(H,24,26)
InChIKeySNVXUIPVFSYIGQ-UHFFFAOYSA-N
XLogP4.48
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetamidobutyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 110355187
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-4-oxo-4-pyridin-3-ylbutanamide
CID 110633693
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 24593426
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-phenylpropyl)propanamide
CID 31946678
4-(5-chlorothiophen-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-oxobutanamide
CID 9450281
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-4-oxobutanamide
CID 55978666
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(N-methylanilino)propyl]-4-oxobutanamide
CID 51151559
N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dichlorophenyl)butanamide
CID 55833674
4-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-oxobutanamide
CID 110344658
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(3-fluorophenyl)ethyl]-4-oxobutanamide
CID 18118830
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(N-methylanilino)butyl]-4-oxobutanamide
CID 60566089
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]acetamide
CID 110633665

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dichlorophenyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide?
The IUPAC name of N-[3-(3,4-dichlorophenyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide (CID 60583514) is N-[3-(3,4-dichlorophenyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide.
What is the SMILES notation for N-[3-(3,4-dichlorophenyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide?
The canonical SMILES for N-[3-(3,4-dichlorophenyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide is O=C(CCC(=O)c1ccc2c(c1)OCCO2)NCCCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[3-(3,4-dichlorophenyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide?
The InChIKey is SNVXUIPVFSYIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO4/c22-16-5-3-14(12-17(16)23)2-1-9-24-21(26)8-6-18(25)15-4-7-19-20(13-15)28-11-10-27-19/h3-5,7,12-13H,1-2,6,8-11H2,(H,24,26).
What are the key properties of N-[3-(3,4-dichlorophenyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide?
N-[3-(3,4-dichlorophenyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide has a molecular weight of 422.31 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dichlorophenyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide is sourced from PubChem (CID 60583514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).