1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea

C23H28FN11O — CID 59862607

IUPAC1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea
SMILESCN(CCCCNC(=O)Nc1cc(-c2nnnn2C)cc(-c2nnnn2C)c1)Cc1ccc(F)cc1
InChIInChI=1S/C23H28FN11O/c1-33(15-16-6-8-19(24)9-7-16)11-5-4-10-25-23(36)26-20-13-17(21-27-29-31-34(21)2)12-18(14-20)22-28-30-32-35(22)3/h6-9,12-14H,4-5,10-11,15H2,1-3H3,(H2,25,26,36)
InChIKeyBOBNBQMVQVHMJS-UHFFFAOYSA-N
MW493.55 g/mol
LogP2.24
Rot. Bonds10

About 1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea

1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea (PubChem CID 59862607) has the molecular formula C23H28FN11O and a molecular weight of 493.55 g/mol. Its IUPAC name is 1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea
PubChem CID59862607
Molecular FormulaC23H28FN11O
Molecular Weight493.55 g/mol
Exact Mass493.25
IUPAC Name1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea
SMILESCN(CCCCNC(=O)Nc1cc(-c2nnnn2C)cc(-c2nnnn2C)c1)Cc1ccc(F)cc1
InChIInChI=1S/C23H28FN11O/c1-33(15-16-6-8-19(24)9-7-16)11-5-4-10-25-23(36)26-20-13-17(21-27-29-31-34(21)2)12-18(14-20)22-28-30-32-35(22)3/h6-9,12-14H,4-5,10-11,15H2,1-3H3,(H2,25,26,36)
InChIKeyBOBNBQMVQVHMJS-UHFFFAOYSA-N
XLogP2.24
TPSA131.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea?
The IUPAC name of 1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea (CID 59862607) is 1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea.
What is the SMILES notation for 1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea?
The canonical SMILES for 1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea is CN(CCCCNC(=O)Nc1cc(-c2nnnn2C)cc(-c2nnnn2C)c1)Cc1ccc(F)cc1.
What is the InChIKey of 1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea?
The InChIKey is BOBNBQMVQVHMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN11O/c1-33(15-16-6-8-19(24)9-7-16)11-5-4-10-25-23(36)26-20-13-17(21-27-29-31-34(21)2)12-18(14-20)22-28-30-32-35(22)3/h6-9,12-14H,4-5,10-11,15H2,1-3H3,(H2,25,26,36).
What are the key properties of 1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea?
1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea has a molecular weight of 493.55 g/mol, XLogP of 2.24, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea is sourced from PubChem (CID 59862607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).