(2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(2-ethoxyphenyl)propanamide

C18H18F2N2O4 — CID 37304550

IUPAC(2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(2-ethoxyphenyl)propanamide
SMILESCCOc1ccccc1NC(=O)[C@H](C)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C18H18F2N2O4/c1-3-24-14-7-5-4-6-13(14)22-17(23)11(2)21-12-8-9-15-16(10-12)26-18(19,20)25-15/h4-11,21H,3H2,1-2H3,(H,22,23)/t11-/m0/s1
InChIKeyUACLCNNSQNPIIT-NSHDSACASA-N
MW364.35 g/mol
LogP3.85
Rot. Bonds6

About (2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(2-ethoxyphenyl)propanamide

(2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(2-ethoxyphenyl)propanamide (PubChem CID 37304550) has the molecular formula C18H18F2N2O4 and a molecular weight of 364.35 g/mol. Its IUPAC name is (2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(2-ethoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(2-ethoxyphenyl)propanamide
PubChem CID37304550
Molecular FormulaC18H18F2N2O4
Molecular Weight364.35 g/mol
Exact Mass364.12
IUPAC Name(2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(2-ethoxyphenyl)propanamide
SMILESCCOc1ccccc1NC(=O)[C@H](C)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C18H18F2N2O4/c1-3-24-14-7-5-4-6-13(14)22-17(23)11(2)21-12-8-9-15-16(10-12)26-18(19,20)25-15/h4-11,21H,3H2,1-2H3,(H,22,23)/t11-/m0/s1
InChIKeyUACLCNNSQNPIIT-NSHDSACASA-N
XLogP3.85
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethoxyanilino)-N-(2-ethoxyphenyl)propanamide
CID 51242376
N-(2-ethoxyphenyl)-2-(3-methylanilino)propanamide
CID 51242335
2-(4-bromo-3-methylanilino)-N-(2-ethoxyphenyl)propanamide
CID 46667035
N-(2-ethoxyphenyl)-2-[3-(hydroxymethyl)anilino]propanamide
CID 110880183
2-(4-acetamido-3-chloroanilino)-N-(2-ethoxyphenyl)propanamide
CID 47018355
2-[4-[2-(dimethylamino)-2-oxoethyl]anilino]-N-(2-ethoxyphenyl)propanamide
CID 60542586
(2R)-N-(2-ethoxyphenyl)-2-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]propanamide
CID 95570799
N-(2-ethoxyphenyl)-2-[4-(2-methoxyethoxy)anilino]propanamide
CID 55684249
2-(4-ethoxy-3-fluoroanilino)-N-(2-methylphenyl)propanamide
CID 71939087
(2R)-2-(4-ethoxy-3-fluoroanilino)-N-(2-methylphenyl)propanamide
CID 94643771
N-butyl-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide
CID 43113642
4-chloro-N-[4-[[1-(2-ethoxyanilino)-1-oxopropan-2-yl]amino]phenyl]benzamide
CID 60583133

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(2-ethoxyphenyl)propanamide?
The IUPAC name of (2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(2-ethoxyphenyl)propanamide (CID 37304550) is (2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(2-ethoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(2-ethoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(2-ethoxyphenyl)propanamide is CCOc1ccccc1NC(=O)[C@H](C)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of (2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(2-ethoxyphenyl)propanamide?
The InChIKey is UACLCNNSQNPIIT-NSHDSACASA-N. The full InChI is InChI=1S/C18H18F2N2O4/c1-3-24-14-7-5-4-6-13(14)22-17(23)11(2)21-12-8-9-15-16(10-12)26-18(19,20)25-15/h4-11,21H,3H2,1-2H3,(H,22,23)/t11-/m0/s1.
What are the key properties of (2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(2-ethoxyphenyl)propanamide?
(2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(2-ethoxyphenyl)propanamide has a molecular weight of 364.35 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(2-ethoxyphenyl)propanamide is sourced from PubChem (CID 37304550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).