(2S)-N-(4-chlorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanamide

C19H21ClN2O3 — CID 9357109

IUPAC(2S)-N-(4-chlorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)cc1)N(C)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H21ClN2O3/c1-13(19(23)21-16-6-4-15(20)5-7-16)22(2)12-14-3-8-17-18(11-14)25-10-9-24-17/h3-8,11,13H,9-10,12H2,1-2H3,(H,21,23)/t13-/m0/s1
InChIKeyYATVSOQJYRQYFP-ZDUSSCGKSA-N
MW360.84 g/mol
LogP3.57
Rot. Bonds5

About (2S)-N-(4-chlorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanamide

(2S)-N-(4-chlorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanamide (PubChem CID 9357109) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is (2S)-N-(4-chlorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-chlorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanamide
PubChem CID9357109
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Name(2S)-N-(4-chlorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)cc1)N(C)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H21ClN2O3/c1-13(19(23)21-16-6-4-15(20)5-7-16)22(2)12-14-3-8-17-18(11-14)25-10-9-24-17/h3-8,11,13H,9-10,12H2,1-2H3,(H,21,23)/t13-/m0/s1
InChIKeyYATVSOQJYRQYFP-ZDUSSCGKSA-N
XLogP3.57
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 46561693
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(4-propan-2-ylphenyl)propanamide
CID 9357083
(2R)-N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propanamide
CID 8746326
N-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methyl-methylamino]propanamide
CID 51167371
(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-chloro-2-methylphenyl)propanamide
CID 26374871
N-(4-acetylphenyl)-2-[(4-chlorophenyl)methyl-methylamino]propanamide
CID 42911459
(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide
CID 8517560
(2S)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 2443670
3-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylthiourea
CID 8676775
(2S)-N-(4-chlorophenyl)-2-[methyl(thiophen-3-ylmethyl)amino]propanamide
CID 9054773
(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(2-methoxyphenyl)propanamide
CID 9357067
(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3,4-dimethoxyphenyl)propanamide
CID 26374826

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chlorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanamide?
The IUPAC name of (2S)-N-(4-chlorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanamide (CID 9357109) is (2S)-N-(4-chlorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanamide.
What is the SMILES notation for (2S)-N-(4-chlorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanamide?
The canonical SMILES for (2S)-N-(4-chlorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanamide is C[C@@H](C(=O)Nc1ccc(Cl)cc1)N(C)Cc1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-N-(4-chlorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanamide?
The InChIKey is YATVSOQJYRQYFP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-13(19(23)21-16-6-4-15(20)5-7-16)22(2)12-14-3-8-17-18(11-14)25-10-9-24-17/h3-8,11,13H,9-10,12H2,1-2H3,(H,21,23)/t13-/m0/s1.
What are the key properties of (2S)-N-(4-chlorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanamide?
(2S)-N-(4-chlorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanamide has a molecular weight of 360.84 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chlorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanamide is sourced from PubChem (CID 9357109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).