N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C18H17F3N2O4 — CID 120605373

IUPACN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)cc2c1OCCO2
InChIInChI=1S/C18H17F3N2O4/c1-25-14-6-11(7-15-16(14)27-3-2-26-15)17(24)23-13-5-10(9-22)4-12(8-13)18(19,20)21/h4-8H,2-3,9,22H2,1H3,(H,23,24)
InChIKeyLUGXKHFCGREYQG-UHFFFAOYSA-N
MW382.34 g/mol
LogP3.20
Rot. Bonds4

About N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 120605373) has the molecular formula C18H17F3N2O4 and a molecular weight of 382.34 g/mol. Its IUPAC name is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID120605373
Molecular FormulaC18H17F3N2O4
Molecular Weight382.34 g/mol
Exact Mass382.11
IUPAC NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)cc2c1OCCO2
InChIInChI=1S/C18H17F3N2O4/c1-25-14-6-11(7-15-16(14)27-3-2-26-15)17(24)23-13-5-10(9-22)4-12(8-13)18(19,20)21/h4-8H,2-3,9,22H2,1H3,(H,23,24)
InChIKeyLUGXKHFCGREYQG-UHFFFAOYSA-N
XLogP3.20
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-carbamoylphenyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777323
N-(4-iodophenyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777302
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4,6-dimethoxypyrimidine-5-carboxamide
CID 120604881
5-methoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55381900
5-methoxy-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17394860
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55664628
5-methoxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 30781226
5-methoxy-N'-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 9273653
5-methoxy-N-(4-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 39460731
N-benzyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777041
5-methoxy-N-(3-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9040810
N-(3,3-dimethylbutan-2-yl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 56805258

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 120605373) is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide is COc1cc(C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)cc2c1OCCO2.
What is the InChIKey of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is LUGXKHFCGREYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O4/c1-25-14-6-11(7-15-16(14)27-3-2-26-15)17(24)23-13-5-10(9-22)4-12(8-13)18(19,20)21/h4-8H,2-3,9,22H2,1H3,(H,23,24).
What are the key properties of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 382.34 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 120605373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).