1-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]urea

C21H25FN2O4 — CID 60544021

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]urea
SMILESCOc1ccc(CNC(=O)NC(c2ccc(F)cc2)C2CCCO2)cc1OC
InChIInChI=1S/C21H25FN2O4/c1-26-17-10-5-14(12-19(17)27-2)13-23-21(25)24-20(18-4-3-11-28-18)15-6-8-16(22)9-7-15/h5-10,12,18,20H,3-4,11,13H2,1-2H3,(H2,23,24,25)
InChIKeyVXKDNUIIAWEMOR-UHFFFAOYSA-N
MW388.44 g/mol
LogP3.56
Rot. Bonds7

About 1-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]urea

1-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]urea (PubChem CID 60544021) has the molecular formula C21H25FN2O4 and a molecular weight of 388.44 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]urea
PubChem CID60544021
Molecular FormulaC21H25FN2O4
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]urea
SMILESCOc1ccc(CNC(=O)NC(c2ccc(F)cc2)C2CCCO2)cc1OC
InChIInChI=1S/C21H25FN2O4/c1-26-17-10-5-14(12-19(17)27-2)13-23-21(25)24-20(18-4-3-11-28-18)15-6-8-16(22)9-7-15/h5-10,12,18,20H,3-4,11,13H2,1-2H3,(H2,23,24,25)
InChIKeyVXKDNUIIAWEMOR-UHFFFAOYSA-N
XLogP3.56
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]oxamide
CID 108984925
1-[1-(3,4-difluorophenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 51274117
2-(4-fluorophenoxy)-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide
CID 46469803
1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-(1H-pyrazol-4-yl)urea
CID 94666591
1-[(S)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-pyridin-2-ylurea
CID 94667001
1-(3,4-dimethoxyphenyl)-N-methyl-1-(oxolan-2-yl)methanamine
CID 43481199
1-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 60547597
1-[1-(3-bromophenyl)ethyl]-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]urea
CID 60547734
4-N-[(3,4-dimethoxyphenyl)methyl]-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109045599
1-(3-chlorophenyl)-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]urea
CID 60544137
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate
CID 8729718
1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(3-pyrazol-1-ylpropyl)urea
CID 94666661

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]urea?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]urea (CID 60544021) is 1-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]urea.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]urea?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]urea is COc1ccc(CNC(=O)NC(c2ccc(F)cc2)C2CCCO2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]urea?
The InChIKey is VXKDNUIIAWEMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4/c1-26-17-10-5-14(12-19(17)27-2)13-23-21(25)24-20(18-4-3-11-28-18)15-6-8-16(22)9-7-15/h5-10,12,18,20H,3-4,11,13H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]urea?
1-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]urea has a molecular weight of 388.44 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]urea is sourced from PubChem (CID 60544021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).