2-benzoyl-N'-[2-(4-chlorophenyl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanediamide

C27H25ClN2O5 — CID 4878524

IUPAC2-benzoyl-N'-[2-(4-chlorophenyl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanediamide
SMILESO=C(CC(C(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccccc1)NCCc1ccc(Cl)cc1
InChIInChI=1S/C27H25ClN2O5/c28-20-8-6-18(7-9-20)12-13-29-25(31)17-22(26(32)19-4-2-1-3-5-19)27(33)30-21-10-11-23-24(16-21)35-15-14-34-23/h1-11,16,22H,12-15,17H2,(H,29,31)(H,30,33)
InChIKeyJYLNKBTVYAAUMO-UHFFFAOYSA-N
MW492.96 g/mol
LogP4.30
Rot. Bonds9

About 2-benzoyl-N'-[2-(4-chlorophenyl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanediamide

2-benzoyl-N'-[2-(4-chlorophenyl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanediamide (PubChem CID 4878524) has the molecular formula C27H25ClN2O5 and a molecular weight of 492.96 g/mol. Its IUPAC name is 2-benzoyl-N'-[2-(4-chlorophenyl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanediamide.

Molecular Properties

Compound Name2-benzoyl-N'-[2-(4-chlorophenyl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanediamide
PubChem CID4878524
Molecular FormulaC27H25ClN2O5
Molecular Weight492.96 g/mol
Exact Mass492.15
IUPAC Name2-benzoyl-N'-[2-(4-chlorophenyl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanediamide
SMILESO=C(CC(C(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccccc1)NCCc1ccc(Cl)cc1
InChIInChI=1S/C27H25ClN2O5/c28-20-8-6-18(7-9-20)12-13-29-25(31)17-22(26(32)19-4-2-1-3-5-19)27(33)30-21-10-11-23-24(16-21)35-15-14-34-23/h1-11,16,22H,12-15,17H2,(H,29,31)(H,30,33)
InChIKeyJYLNKBTVYAAUMO-UHFFFAOYSA-N
XLogP4.30
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanediamide
CID 41173371
3-[[2-(4-chlorophenyl)acetyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 110370702
2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 109003009
2-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]acetamide
CID 110370533
2-[(4-chlorophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 46561693
4-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutyl]benzamide
CID 7994984
1-(4-chlorophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea
CID 8768401
N-(1,3-benzodioxol-5-yl)-2-benzoyl-N'-(1,1-dioxothiolan-3-yl)butanediamide
CID 4832522
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylphenyl)acetamide
CID 832236
1-N'-(1,3-benzodioxol-5-yl)-1-N-[2-(4-chlorophenyl)ethyl]cyclopropane-1,1-dicarboxamide
CID 108978412
2-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 56923008
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzamide
CID 6460389

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-N'-[2-(4-chlorophenyl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanediamide?
The IUPAC name of 2-benzoyl-N'-[2-(4-chlorophenyl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanediamide (CID 4878524) is 2-benzoyl-N'-[2-(4-chlorophenyl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanediamide.
What is the SMILES notation for 2-benzoyl-N'-[2-(4-chlorophenyl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanediamide?
The canonical SMILES for 2-benzoyl-N'-[2-(4-chlorophenyl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanediamide is O=C(CC(C(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccccc1)NCCc1ccc(Cl)cc1.
What is the InChIKey of 2-benzoyl-N'-[2-(4-chlorophenyl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanediamide?
The InChIKey is JYLNKBTVYAAUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O5/c28-20-8-6-18(7-9-20)12-13-29-25(31)17-22(26(32)19-4-2-1-3-5-19)27(33)30-21-10-11-23-24(16-21)35-15-14-34-23/h1-11,16,22H,12-15,17H2,(H,29,31)(H,30,33).
What are the key properties of 2-benzoyl-N'-[2-(4-chlorophenyl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanediamide?
2-benzoyl-N'-[2-(4-chlorophenyl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanediamide has a molecular weight of 492.96 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-N'-[2-(4-chlorophenyl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanediamide is sourced from PubChem (CID 4878524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).