1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea

C17H16F2N2O3 — CID 27516317

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea
SMILESC[C@@H](NC(=O)NCc1ccc2c(c1)OCO2)c1ccc(F)c(F)c1
InChIInChI=1S/C17H16F2N2O3/c1-10(12-3-4-13(18)14(19)7-12)21-17(22)20-8-11-2-5-15-16(6-11)24-9-23-15/h2-7,10H,8-9H2,1H3,(H2,20,21,22)/t10-/m1/s1
InChIKeyMKUNLNAXOWJYSD-SNVBAGLBSA-N
MW334.32 g/mol
LogP3.25
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea

1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea (PubChem CID 27516317) has the molecular formula C17H16F2N2O3 and a molecular weight of 334.32 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea
PubChem CID27516317
Molecular FormulaC17H16F2N2O3
Molecular Weight334.32 g/mol
Exact Mass334.11
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea
SMILESC[C@@H](NC(=O)NCc1ccc2c(c1)OCO2)c1ccc(F)c(F)c1
InChIInChI=1S/C17H16F2N2O3/c1-10(12-3-4-13(18)14(19)7-12)21-17(22)20-8-11-2-5-15-16(6-11)24-9-23-15/h2-7,10H,8-9H2,1H3,(H2,20,21,22)/t10-/m1/s1
InChIKeyMKUNLNAXOWJYSD-SNVBAGLBSA-N
XLogP3.25
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4-ethylphenyl)ethyl]urea
CID 127567236
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea
CID 17457631
(2R)-2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propanoic acid
CID 908999
1-[1-(3,4-difluorophenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 51274117
N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 40813476
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[1-(3,4-difluorophenyl)ethyl]urea
CID 51291188
ethyl 2-[4-[(1S)-1-(1,3-benzodioxol-5-ylmethylcarbamoylamino)ethyl]-2-methoxyphenoxy]acetate
CID 51961679
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(3,4-difluorophenyl)ethyl]prop-2-enamide
CID 43010635
2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)butanoic acid
CID 62905415
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-butylurea
CID 27459871
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
CID 108914614
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3,4-difluorophenyl)oxamide
CID 18588725

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea (CID 27516317) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea is C[C@@H](NC(=O)NCc1ccc2c(c1)OCO2)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea?
The InChIKey is MKUNLNAXOWJYSD-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H16F2N2O3/c1-10(12-3-4-13(18)14(19)7-12)21-17(22)20-8-11-2-5-15-16(6-11)24-9-23-15/h2-7,10H,8-9H2,1H3,(H2,20,21,22)/t10-/m1/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea has a molecular weight of 334.32 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea is sourced from PubChem (CID 27516317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).