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

C21H25BrFN7O — CID 59862596

IUPAC1-[3-bromo-5-(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea
SMILESCN(CCCCNC(=O)Nc1cc(Br)cc(-c2nnnn2C)c1)Cc1ccc(F)cc1
InChIInChI=1S/C21H25BrFN7O/c1-29(14-15-5-7-18(23)8-6-15)10-4-3-9-24-21(31)25-19-12-16(11-17(22)13-19)20-26-27-28-30(20)2/h5-8,11-13H,3-4,9-10,14H2,1-2H3,(H2,24,25,31)
InChIKeyIBIDCKALWLKHAN-UHFFFAOYSA-N
MW490.38 g/mol
LogP3.81
Rot. Bonds9

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

1-[3-bromo-5-(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea (PubChem CID 59862596) has the molecular formula C21H25BrFN7O and a molecular weight of 490.38 g/mol. Its IUPAC name is 1-[3-bromo-5-(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea.

Molecular Properties

Compound Name1-[3-bromo-5-(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea
PubChem CID59862596
Molecular FormulaC21H25BrFN7O
Molecular Weight490.38 g/mol
Exact Mass489.13
IUPAC Name1-[3-bromo-5-(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea
SMILESCN(CCCCNC(=O)Nc1cc(Br)cc(-c2nnnn2C)c1)Cc1ccc(F)cc1
InChIInChI=1S/C21H25BrFN7O/c1-29(14-15-5-7-18(23)8-6-15)10-4-3-9-24-21(31)25-19-12-16(11-17(22)13-19)20-26-27-28-30(20)2/h5-8,11-13H,3-4,9-10,14H2,1-2H3,(H2,24,25,31)
InChIKeyIBIDCKALWLKHAN-UHFFFAOYSA-N
XLogP3.81
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.38
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea
CID 59862607
1-[4-[(3,4-dimethylphenyl)methyl-methylamino]butyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea
CID 59862603
3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-N,N-dimethyl-5-(1-methyltetrazol-5-yl)benzamide
CID 59862646
2-ethyl-3-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)benzoic acid
CID 69112006
1-[4-[2-(4-fluorophenyl)ethylamino]butyl]-3-[5-(1-methyltetrazol-5-yl)-3-pyridinyl]urea
CID 69224343
3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 59862641
5-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide
CID 59862616
1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-phenylurea
CID 11674321
1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393477
1-[4-(methylamino)butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 69111932
1-[4-[cyclopropyl-[(3,4-dimethylphenyl)methyl]amino]butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 59862593
1-[4-[methyl-[(4-methylphenyl)methyl]amino]butyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea
CID 143448051

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea?
The IUPAC name of 1-[3-bromo-5-(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea (CID 59862596) is 1-[3-bromo-5-(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea.
What is the SMILES notation for 1-[3-bromo-5-(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea?
The canonical SMILES for 1-[3-bromo-5-(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea is CN(CCCCNC(=O)Nc1cc(Br)cc(-c2nnnn2C)c1)Cc1ccc(F)cc1.
What is the InChIKey of 1-[3-bromo-5-(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea?
The InChIKey is IBIDCKALWLKHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrFN7O/c1-29(14-15-5-7-18(23)8-6-15)10-4-3-9-24-21(31)25-19-12-16(11-17(22)13-19)20-26-27-28-30(20)2/h5-8,11-13H,3-4,9-10,14H2,1-2H3,(H2,24,25,31).
What are the key properties of 1-[3-bromo-5-(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea?
1-[3-bromo-5-(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea has a molecular weight of 490.38 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-(1-methyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea is sourced from PubChem (CID 59862596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).