(2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)-3-methylbutanamide

C20H22ClNO3 — CID 35067201

IUPAC(2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)-3-methylbutanamide
SMILESCC(C)[C@H](C(=O)N[C@@H](C)c1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClNO3/c1-12(2)19(14-4-7-16(21)8-5-14)20(23)22-13(3)15-6-9-17-18(10-15)25-11-24-17/h4-10,12-13,19H,11H2,1-3H3,(H,22,23)/t13-,19-/m0/s1
InChIKeyYPRHIDDISGSWPI-DJJJIMSYSA-N
MW359.85 g/mol
LogP4.69
Rot. Bonds5

About (2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)-3-methylbutanamide

(2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)-3-methylbutanamide (PubChem CID 35067201) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)-3-methylbutanamide
PubChem CID35067201
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Name(2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)-3-methylbutanamide
SMILESCC(C)[C@H](C(=O)N[C@@H](C)c1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClNO3/c1-12(2)19(14-4-7-16(21)8-5-14)20(23)22-13(3)15-6-9-17-18(10-15)25-11-24-17/h4-10,12-13,19H,11H2,1-3H3,(H,22,23)/t13-,19-/m0/s1
InChIKeyYPRHIDDISGSWPI-DJJJIMSYSA-N
XLogP4.69
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133453
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 61178173
(2R)-2-amino-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]propanamide
CID 93043833
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-chlorophenyl)-4-oxobutanamide
CID 35079496
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 16540605
N-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 55501426
N-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]-1-oxopropan-2-yl]-2-chlorobenzamide
CID 18143474
3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-1-methylurea
CID 51326047
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119699866
(2R)-2-(4-chlorophenyl)-3-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 7945468
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 38290576

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)-3-methylbutanamide?
The IUPAC name of (2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)-3-methylbutanamide (CID 35067201) is (2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)-3-methylbutanamide is CC(C)[C@H](C(=O)N[C@@H](C)c1ccc2c(c1)OCO2)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)-3-methylbutanamide?
The InChIKey is YPRHIDDISGSWPI-DJJJIMSYSA-N. The full InChI is InChI=1S/C20H22ClNO3/c1-12(2)19(14-4-7-16(21)8-5-14)20(23)22-13(3)15-6-9-17-18(10-15)25-11-24-17/h4-10,12-13,19H,11H2,1-3H3,(H,22,23)/t13-,19-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)-3-methylbutanamide?
(2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)-3-methylbutanamide has a molecular weight of 359.85 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)-3-methylbutanamide is sourced from PubChem (CID 35067201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).