3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)propan-1-one

C16H14ClNO3 — CID 4251208

IUPAC3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)propan-1-one
SMILESO=C(CCNc1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClNO3/c17-12-3-1-11(2-4-12)14(19)7-8-18-13-5-6-15-16(9-13)21-10-20-15/h1-6,9,18H,7-8,10H2
InChIKeyWBHXJGGATWLMRC-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.75
Rot. Bonds5

About 3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)propan-1-one

3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)propan-1-one (PubChem CID 4251208) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)propan-1-one
PubChem CID4251208
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)propan-1-one
SMILESO=C(CCNc1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClNO3/c17-12-3-1-11(2-4-12)14(19)7-8-18-13-5-6-15-16(9-13)21-10-20-15/h1-6,9,18H,7-8,10H2
InChIKeyWBHXJGGATWLMRC-UHFFFAOYSA-N
XLogP3.75
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)propan-1-one
CID 5298907
3-(1,3-benzodioxol-5-ylamino)-1-(3-nitrophenyl)propan-1-one
CID 4087773
1-(1,3-benzodioxol-5-yl)-3-(4-cyclohexylanilino)propan-1-one
CID 5111491
2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 109003009
(E)-3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)prop-2-en-1-one
CID 126068137
1-(4-chlorophenyl)-3-(3-methylanilino)propan-1-one
CID 94283002
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-chlorophenyl)-4-oxobutanamide
CID 35079496
N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylanilino)propanamide
CID 109035569
ethyl 4-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate
CID 109042295
N-(1,3-benzodioxol-5-yl)-4-[2-(4-chlorophenyl)ethylamino]pyridine-2-carboxamide
CID 109215494
N-(1,3-benzodioxol-5-yl)-2-[2-(4-chlorophenyl)ethylamino]pyrimidine-5-carboxamide
CID 109261477
N-(2,5-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 109042355

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)propan-1-one (CID 4251208) is 3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)propan-1-one is O=C(CCNc1ccc2c(c1)OCO2)c1ccc(Cl)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)propan-1-one?
The InChIKey is WBHXJGGATWLMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c17-12-3-1-11(2-4-12)14(19)7-8-18-13-5-6-15-16(9-13)21-10-20-15/h1-6,9,18H,7-8,10H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)propan-1-one?
3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)propan-1-one has a molecular weight of 303.75 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)propan-1-one is sourced from PubChem (CID 4251208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).