1-(3,4-dimethoxyphenyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea

C17H17FN6O3 — CID 18566017

IUPAC1-(3,4-dimethoxyphenyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea
SMILESCOc1ccc(NC(=O)NCc2nnnn2-c2cccc(F)c2)cc1OC
InChIInChI=1S/C17H17FN6O3/c1-26-14-7-6-12(9-15(14)27-2)20-17(25)19-10-16-21-22-23-24(16)13-5-3-4-11(18)8-13/h3-9H,10H2,1-2H3,(H2,19,20,25)
InChIKeyKPCOOQAJEXJGNQ-UHFFFAOYSA-N
MW372.36 g/mol
LogP2.14
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea

1-(3,4-dimethoxyphenyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea (PubChem CID 18566017) has the molecular formula C17H17FN6O3 and a molecular weight of 372.36 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea
PubChem CID18566017
Molecular FormulaC17H17FN6O3
Molecular Weight372.36 g/mol
Exact Mass372.13
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea
SMILESCOc1ccc(NC(=O)NCc2nnnn2-c2cccc(F)c2)cc1OC
InChIInChI=1S/C17H17FN6O3/c1-26-14-7-6-12(9-15(14)27-2)20-17(25)19-10-16-21-22-23-24(16)13-5-3-4-11(18)8-13/h3-9H,10H2,1-2H3,(H2,19,20,25)
InChIKeyKPCOOQAJEXJGNQ-UHFFFAOYSA-N
XLogP2.14
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,6-difluorophenyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea
CID 18566026
1-(2-chlorophenyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea
CID 18566031
1-(2-chloroethyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea
CID 18566025
1-(3-methoxyphenyl)-3-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]urea
CID 18565917
1-(3,4-dimethoxyphenyl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 51290602
N-[(3,4-dimethoxyphenyl)methyl]-4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide
CID 29340397
1-(3,4-dimethylphenyl)-3-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]urea
CID 18565961
4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 29340361
N-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]-2-(2-methoxyphenoxy)acetamide
CID 27451445
1-(2-fluorophenyl)-3-[(1-phenyltetrazol-5-yl)methyl]urea
CID 18565987
1-(3,4-dimethoxyphenyl)-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7547448
1-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea
CID 55697872

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea (CID 18566017) is 1-(3,4-dimethoxyphenyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea is COc1ccc(NC(=O)NCc2nnnn2-c2cccc(F)c2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea?
The InChIKey is KPCOOQAJEXJGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6O3/c1-26-14-7-6-12(9-15(14)27-2)20-17(25)19-10-16-21-22-23-24(16)13-5-3-4-11(18)8-13/h3-9H,10H2,1-2H3,(H2,19,20,25).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea?
1-(3,4-dimethoxyphenyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea has a molecular weight of 372.36 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea is sourced from PubChem (CID 18566017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).