N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-chlorophenyl)-4-oxobutanamide

C19H18ClNO4 — CID 35079496

IUPACN-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-chlorophenyl)-4-oxobutanamide
SMILESC[C@H](NC(=O)CCC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H18ClNO4/c1-12(14-4-8-17-18(10-14)25-11-24-17)21-19(23)9-7-16(22)13-2-5-15(20)6-3-13/h2-6,8,10,12H,7,9,11H2,1H3,(H,21,23)/t12-/m0/s1
InChIKeyJJJNJTUTEKCZFO-LBPRGKRZSA-N
MW359.81 g/mol
LogP3.91
Rot. Bonds6

About N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-chlorophenyl)-4-oxobutanamide

N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-chlorophenyl)-4-oxobutanamide (PubChem CID 35079496) has the molecular formula C19H18ClNO4 and a molecular weight of 359.81 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-chlorophenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-chlorophenyl)-4-oxobutanamide
PubChem CID35079496
Molecular FormulaC19H18ClNO4
Molecular Weight359.81 g/mol
Exact Mass359.09
IUPAC NameN-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-chlorophenyl)-4-oxobutanamide
SMILESC[C@H](NC(=O)CCC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H18ClNO4/c1-12(14-4-8-17-18(10-14)25-11-24-17)21-19(23)9-7-16(22)13-2-5-15(20)6-3-13/h2-6,8,10,12H,7,9,11H2,1H3,(H,21,23)/t12-/m0/s1
InChIKeyJJJNJTUTEKCZFO-LBPRGKRZSA-N
XLogP3.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 35079456
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 51323992
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-chlorophenyl)sulfonylpropanamide
CID 42896436
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 16540605
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
(2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)-3-methylbutanamide
CID 35067201
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7706247
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133453
6-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]hexanamide
CID 43704415
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 31210112
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(propan-2-ylamino)propanamide
CID 60853625
5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 39853266

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-chlorophenyl)-4-oxobutanamide?
The IUPAC name of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-chlorophenyl)-4-oxobutanamide (CID 35079496) is N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-chlorophenyl)-4-oxobutanamide.
What is the SMILES notation for N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-chlorophenyl)-4-oxobutanamide?
The canonical SMILES for N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-chlorophenyl)-4-oxobutanamide is C[C@H](NC(=O)CCC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-chlorophenyl)-4-oxobutanamide?
The InChIKey is JJJNJTUTEKCZFO-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18ClNO4/c1-12(14-4-8-17-18(10-14)25-11-24-17)21-19(23)9-7-16(22)13-2-5-15(20)6-3-13/h2-6,8,10,12H,7,9,11H2,1H3,(H,21,23)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-chlorophenyl)-4-oxobutanamide?
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-chlorophenyl)-4-oxobutanamide has a molecular weight of 359.81 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-chlorophenyl)-4-oxobutanamide is sourced from PubChem (CID 35079496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).