[4-[3-(N-acetyl-3-fluoroanilino)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate

C21H26FN3O3 — CID 139959789

IUPAC[4-[3-(N-acetyl-3-fluoroanilino)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate
SMILESCNC(CCN(C(C)=O)c1cccc(F)c1)c1ccc(OC(=O)N(C)C)cc1
InChIInChI=1S/C21H26FN3O3/c1-15(26)25(18-7-5-6-17(22)14-18)13-12-20(23-2)16-8-10-19(11-9-16)28-21(27)24(3)4/h5-11,14,20,23H,12-13H2,1-4H3
InChIKeyUCWKZTATSBIHIW-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.59
Rot. Bonds7

About [4-[3-(N-acetyl-3-fluoroanilino)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate

[4-[3-(N-acetyl-3-fluoroanilino)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate (PubChem CID 139959789) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is [4-[3-(N-acetyl-3-fluoroanilino)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-[3-(N-acetyl-3-fluoroanilino)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate
PubChem CID139959789
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Name[4-[3-(N-acetyl-3-fluoroanilino)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate
SMILESCNC(CCN(C(C)=O)c1cccc(F)c1)c1ccc(OC(=O)N(C)C)cc1
InChIInChI=1S/C21H26FN3O3/c1-15(26)25(18-7-5-6-17(22)14-18)13-12-20(23-2)16-8-10-19(11-9-16)28-21(27)24(3)4/h5-11,14,20,23H,12-13H2,1-4H3
InChIKeyUCWKZTATSBIHIW-UHFFFAOYSA-N
XLogP3.59
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(1S)-3-(3,4-difluorophenoxy)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 68819435
[4-[1-(methylamino)-3-phenoxypropyl]phenyl] N,N-dimethylcarbamate
CID 25050115
[4-[(1R)-1-(methylamino)-3-(4-methylphenyl)sulfanylpropyl]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 139959807
1-(3-fluorophenyl)-N,N',N'-trimethylpropane-1,3-diamine
CID 62644803
3-(N-acetyl-3-fluoroanilino)-N-methyl-N-phenylpropanamide
CID 113132424
1-(3-chlorophenyl)-N'-(3-fluorophenyl)-N,N'-dimethylpropane-1,3-diamine
CID 63494088
1-(3-bromophenyl)-N'-(3-fluorophenyl)-N,N'-dimethylpropane-1,3-diamine
CID 63495016
N-[2-(N-acetyl-3-fluoroanilino)ethyl]-3-phenoxypropanamide
CID 113062638
[4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 68818703
N-[2-(N-acetyl-3-fluoroanilino)ethyl]-2-phenoxyacetamide
CID 113062635
5-(3-fluorophenyl)-5-(methylamino)pentan-2-one
CID 116956231
[4-[1-(methylamino)-3-[(2-nitro-4-pyridinyl)oxy]propyl]phenyl] N,N-dimethylcarbamate
CID 25050119

Frequently Asked Questions

What is the IUPAC name of [4-[3-(N-acetyl-3-fluoroanilino)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate?
The IUPAC name of [4-[3-(N-acetyl-3-fluoroanilino)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate (CID 139959789) is [4-[3-(N-acetyl-3-fluoroanilino)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-[3-(N-acetyl-3-fluoroanilino)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate?
The canonical SMILES for [4-[3-(N-acetyl-3-fluoroanilino)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate is CNC(CCN(C(C)=O)c1cccc(F)c1)c1ccc(OC(=O)N(C)C)cc1.
What is the InChIKey of [4-[3-(N-acetyl-3-fluoroanilino)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate?
The InChIKey is UCWKZTATSBIHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3/c1-15(26)25(18-7-5-6-17(22)14-18)13-12-20(23-2)16-8-10-19(11-9-16)28-21(27)24(3)4/h5-11,14,20,23H,12-13H2,1-4H3.
What are the key properties of [4-[3-(N-acetyl-3-fluoroanilino)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate?
[4-[3-(N-acetyl-3-fluoroanilino)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate has a molecular weight of 387.46 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(N-acetyl-3-fluoroanilino)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 139959789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).