1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-1-methylurea

C21H25FN2O3 — CID 41253956

IUPAC1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-1-methylurea
SMILESCC(C)[C@@H](NC(=O)N(C)C[C@H]1COc2ccccc2O1)c1ccc(F)cc1
InChIInChI=1S/C21H25FN2O3/c1-14(2)20(15-8-10-16(22)11-9-15)23-21(25)24(3)12-17-13-26-18-6-4-5-7-19(18)27-17/h4-11,14,17,20H,12-13H2,1-3H3,(H,23,25)/t17-,20+/m0/s1
InChIKeyACNFXIFOTXOCNO-FXAWDEMLSA-N
MW372.44 g/mol
LogP4.00
Rot. Bonds5

About 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-1-methylurea

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-1-methylurea (PubChem CID 41253956) has the molecular formula C21H25FN2O3 and a molecular weight of 372.44 g/mol. Its IUPAC name is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-1-methylurea.

Molecular Properties

Compound Name1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-1-methylurea
PubChem CID41253956
Molecular FormulaC21H25FN2O3
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Name1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-1-methylurea
SMILESCC(C)[C@@H](NC(=O)N(C)C[C@H]1COc2ccccc2O1)c1ccc(F)cc1
InChIInChI=1S/C21H25FN2O3/c1-14(2)20(15-8-10-16(22)11-9-15)23-21(25)24(3)12-17-13-26-18-6-4-5-7-19(18)27-17/h4-11,14,17,20H,12-13H2,1-3H3,(H,23,25)/t17-,20+/m0/s1
InChIKeyACNFXIFOTXOCNO-FXAWDEMLSA-N
XLogP4.00
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methylurea
CID 55472456
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(4-fluorophenyl)ethyl]-1-methylurea
CID 134042620
N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-4-fluorobenzamide
CID 51162552
(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,3-dimethylbutanamide
CID 61259944
2-(2,5-difluorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide
CID 18098542
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,4-difluoro-N-methylbenzamide
CID 51144824
4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122027220
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbutanamide
CID 61258863
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2-dimethylpropanamide
CID 62727367
(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-fluorophenoxy)propanamide
CID 94010613
(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-fluorophenoxy)propanamide
CID 94010612
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-methylsulfonylpropanamide
CID 51080559

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-1-methylurea?
The IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-1-methylurea (CID 41253956) is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-1-methylurea.
What is the SMILES notation for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-1-methylurea?
The canonical SMILES for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-1-methylurea is CC(C)[C@@H](NC(=O)N(C)C[C@H]1COc2ccccc2O1)c1ccc(F)cc1.
What is the InChIKey of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-1-methylurea?
The InChIKey is ACNFXIFOTXOCNO-FXAWDEMLSA-N. The full InChI is InChI=1S/C21H25FN2O3/c1-14(2)20(15-8-10-16(22)11-9-15)23-21(25)24(3)12-17-13-26-18-6-4-5-7-19(18)27-17/h4-11,14,17,20H,12-13H2,1-3H3,(H,23,25)/t17-,20+/m0/s1.
What are the key properties of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-1-methylurea?
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-1-methylurea has a molecular weight of 372.44 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-1-methylurea is sourced from PubChem (CID 41253956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).