1-(1,3-benzodioxol-5-yl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

C21H20ClNO3 — CID 14970532

IUPAC1-(1,3-benzodioxol-5-yl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESO=C(CCN1CC=C(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H20ClNO3/c22-18-4-1-15(2-5-18)16-7-10-23(11-8-16)12-9-19(24)17-3-6-20-21(13-17)26-14-25-20/h1-7,13H,8-12,14H2
InChIKeyIPTPJVIPJMEHMN-UHFFFAOYSA-N
MW369.85 g/mol
LogP4.43
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

1-(1,3-benzodioxol-5-yl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (PubChem CID 14970532) has the molecular formula C21H20ClNO3 and a molecular weight of 369.85 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
PubChem CID14970532
Molecular FormulaC21H20ClNO3
Molecular Weight369.85 g/mol
Exact Mass369.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESO=C(CCN1CC=C(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H20ClNO3/c22-18-4-1-15(2-5-18)16-7-10-23(11-8-16)12-9-19(24)17-3-6-20-21(13-17)26-14-25-20/h1-7,13H,8-12,14H2
InChIKeyIPTPJVIPJMEHMN-UHFFFAOYSA-N
XLogP4.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-benzylphenyl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 10251306
3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-1-(4-phenylphenyl)propan-1-one
CID 10474151
1-(1,3-benzodioxol-5-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanone
CID 3238991
3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-phenylphenyl)propan-1-one
CID 10022988
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one
CID 44759564
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-morpholin-4-ylpropan-1-one
CID 731793
4-(4-chlorophenyl)-1-hexyl-3,6-dihydro-2H-pyridine
CID 3775071
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,2,4-oxadiazol-5-yl]propanamide
CID 46358243
1-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(2,4-dichlorophenyl)propan-2-one;hydrochloride
CID 67770521
3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)propan-1-one
CID 4251208
6-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 66717068
4-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-oxobutanamide
CID 110344658

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (CID 14970532) is 1-(1,3-benzodioxol-5-yl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is O=C(CCN1CC=C(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The InChIKey is IPTPJVIPJMEHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO3/c22-18-4-1-15(2-5-18)16-7-10-23(11-8-16)12-9-19(24)17-3-6-20-21(13-17)26-14-25-20/h1-7,13H,8-12,14H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
1-(1,3-benzodioxol-5-yl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one has a molecular weight of 369.85 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is sourced from PubChem (CID 14970532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).