N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-1,3-benzodioxole-5-carboxamide

C21H23FN2O4 — CID 55876538

IUPACN-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCC1CN(c2ccc(CNC(=O)c3ccc4c(c3)OCO4)cc2F)CC(C)O1
InChIInChI=1S/C21H23FN2O4/c1-13-10-24(11-14(2)28-13)18-5-3-15(7-17(18)22)9-23-21(25)16-4-6-19-20(8-16)27-12-26-19/h3-8,13-14H,9-12H2,1-2H3,(H,23,25)
InChIKeyJWCNHWMHUPENSM-UHFFFAOYSA-N
MW386.42 g/mol
LogP3.10
Rot. Bonds4

About N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-1,3-benzodioxole-5-carboxamide

N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 55876538) has the molecular formula C21H23FN2O4 and a molecular weight of 386.42 g/mol. Its IUPAC name is N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID55876538
Molecular FormulaC21H23FN2O4
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC NameN-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCC1CN(c2ccc(CNC(=O)c3ccc4c(c3)OCO4)cc2F)CC(C)O1
InChIInChI=1S/C21H23FN2O4/c1-13-10-24(11-14(2)28-13)18-5-3-15(7-17(18)22)9-23-21(25)16-4-6-19-20(8-16)27-12-26-19/h3-8,13-14H,9-12H2,1-2H3,(H,23,25)
InChIKeyJWCNHWMHUPENSM-UHFFFAOYSA-N
XLogP3.10
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-3,4-dimethylbenzamide
CID 55876400
4-carbamothioyl-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]benzamide
CID 94840333
5-chloro-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]furan-2-carboxamide
CID 55877945
2-chloro-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]acetamide
CID 96582200
N-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide
CID 52534775
N-[3-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methylcarbamoyl]phenyl]furan-2-carboxamide
CID 55877442
N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide
CID 166203769
N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-2-thiophen-2-ylacetamide
CID 55877812
N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]cyclobutanecarboxamide
CID 47062619
1-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]-3-[(2R)-2-hydroxypropyl]urea
CID 94679072
N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-4-methylpiperidine-1-carboxamide
CID 60551160
3-bromo-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-1H-indole-2-carboxamide
CID 55993730

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-1,3-benzodioxole-5-carboxamide (CID 55876538) is N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-1,3-benzodioxole-5-carboxamide is CC1CN(c2ccc(CNC(=O)c3ccc4c(c3)OCO4)cc2F)CC(C)O1.
What is the InChIKey of N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is JWCNHWMHUPENSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4/c1-13-10-24(11-14(2)28-13)18-5-3-15(7-17(18)22)9-23-21(25)16-4-6-19-20(8-16)27-12-26-19/h3-8,13-14H,9-12H2,1-2H3,(H,23,25).
What are the key properties of N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 386.42 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 55876538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).