(2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]propanamide

C18H18ClFN2O3 — CID 2577695

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]propanamide
SMILESC[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C18H18ClFN2O3/c1-11(22(2)9-13-14(19)4-3-5-15(13)20)18(23)21-12-6-7-16-17(8-12)25-10-24-16/h3-8,11H,9-10H2,1-2H3,(H,21,23)/t11-/m0/s1
InChIKeyHBFXHZJBWGYLTD-NSHDSACASA-N
MW364.80 g/mol
LogP3.67
Rot. Bonds5

About (2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]propanamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]propanamide (PubChem CID 2577695) has the molecular formula C18H18ClFN2O3 and a molecular weight of 364.80 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]propanamide
PubChem CID2577695
Molecular FormulaC18H18ClFN2O3
Molecular Weight364.80 g/mol
Exact Mass364.10
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]propanamide
SMILESC[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C18H18ClFN2O3/c1-11(22(2)9-13-14(19)4-3-5-15(13)20)18(23)21-12-6-7-16-17(8-12)25-10-24-16/h3-8,11H,9-10H2,1-2H3,(H,21,23)/t11-/m0/s1
InChIKeyHBFXHZJBWGYLTD-NSHDSACASA-N
XLogP3.67
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.80
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]propanamide (CID 2577695) is (2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]propanamide is C[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N(C)Cc1c(F)cccc1Cl.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]propanamide?
The InChIKey is HBFXHZJBWGYLTD-NSHDSACASA-N. The full InChI is InChI=1S/C18H18ClFN2O3/c1-11(22(2)9-13-14(19)4-3-5-15(13)20)18(23)21-12-6-7-16-17(8-12)25-10-24-16/h3-8,11H,9-10H2,1-2H3,(H,21,23)/t11-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]propanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]propanamide has a molecular weight of 364.80 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]propanamide is sourced from PubChem (CID 2577695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).