(3S)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C19H19F2NO5 — CID 8857035

IUPAC(3S)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1cc(CCNC(=O)[C@@H]2COc3ccccc3O2)ccc1OC(F)F
InChIInChI=1S/C19H19F2NO5/c1-24-16-10-12(6-7-15(16)27-19(20)21)8-9-22-18(23)17-11-25-13-4-2-3-5-14(13)26-17/h2-7,10,17,19H,8-9,11H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyPSNITHDKNOAIJP-KRWDZBQOSA-N
MW379.36 g/mol
LogP2.80
Rot. Bonds7

About (3S)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 8857035) has the molecular formula C19H19F2NO5 and a molecular weight of 379.36 g/mol. Its IUPAC name is (3S)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID8857035
Molecular FormulaC19H19F2NO5
Molecular Weight379.36 g/mol
Exact Mass379.12
IUPAC Name(3S)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1cc(CCNC(=O)[C@@H]2COc3ccccc3O2)ccc1OC(F)F
InChIInChI=1S/C19H19F2NO5/c1-24-16-10-12(6-7-15(16)27-19(20)21)8-9-22-18(23)17-11-25-13-4-2-3-5-14(13)26-17/h2-7,10,17,19H,8-9,11H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyPSNITHDKNOAIJP-KRWDZBQOSA-N
XLogP2.80
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9083429
N-[2-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 110700805
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4306345
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 10546174
N-[3-(3-methoxyphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 132651169
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide
CID 42651635
N-[[3-(difluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 47087961
1-amino-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]cyclopropane-1-carboxamide
CID 65464069
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-methylbenzamide
CID 27883593
2-bromo-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]benzamide
CID 17480805
(2S,5R)-5-(aminomethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]oxolane-2-carboxamide;hydrochloride
CID 120791545
N-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 110648760

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 8857035) is (3S)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1cc(CCNC(=O)[C@@H]2COc3ccccc3O2)ccc1OC(F)F.
What is the InChIKey of (3S)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is PSNITHDKNOAIJP-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19F2NO5/c1-24-16-10-12(6-7-15(16)27-19(20)21)8-9-22-18(23)17-11-25-13-4-2-3-5-14(13)26-17/h2-7,10,17,19H,8-9,11H2,1H3,(H,22,23)/t17-/m0/s1.
What are the key properties of (3S)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 379.36 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 8857035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).