1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea

C20H24FN7O — CID 59862591

IUPAC1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea
SMILESCN(CCCCNC(=O)Nc1cccc(-c2nn[nH]n2)c1)Cc1ccc(F)cc1
InChIInChI=1S/C20H24FN7O/c1-28(14-15-7-9-17(21)10-8-15)12-3-2-11-22-20(29)23-18-6-4-5-16(13-18)19-24-26-27-25-19/h4-10,13H,2-3,11-12,14H2,1H3,(H2,22,23,29)(H,24,25,26,27)
InChIKeyRZNFSUUYVFZEMT-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.04
Rot. Bonds9

About 1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea

1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea (PubChem CID 59862591) has the molecular formula C20H24FN7O and a molecular weight of 397.46 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea
PubChem CID59862591
Molecular FormulaC20H24FN7O
Molecular Weight397.46 g/mol
Exact Mass397.20
IUPAC Name1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea
SMILESCN(CCCCNC(=O)Nc1cccc(-c2nn[nH]n2)c1)Cc1ccc(F)cc1
InChIInChI=1S/C20H24FN7O/c1-28(14-15-7-9-17(21)10-8-15)12-3-2-11-22-20(29)23-18-6-4-5-16(13-18)19-24-26-27-25-19/h4-10,13H,2-3,11-12,14H2,1H3,(H2,22,23,29)(H,24,25,26,27)
InChIKeyRZNFSUUYVFZEMT-UHFFFAOYSA-N
XLogP3.04
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea?
The IUPAC name of 1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea (CID 59862591) is 1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea is CN(CCCCNC(=O)Nc1cccc(-c2nn[nH]n2)c1)Cc1ccc(F)cc1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea?
The InChIKey is RZNFSUUYVFZEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN7O/c1-28(14-15-7-9-17(21)10-8-15)12-3-2-11-22-20(29)23-18-6-4-5-16(13-18)19-24-26-27-25-19/h4-10,13H,2-3,11-12,14H2,1H3,(H2,22,23,29)(H,24,25,26,27).
What are the key properties of 1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea?
1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea has a molecular weight of 397.46 g/mol, XLogP of 3.04, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea is sourced from PubChem (CID 59862591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).