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

C22H28FN7O — CID 16662804

IUPAC1-[3-(1-ethyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea
SMILESCCn1nnnc1-c1cccc(NC(=O)NCCCCN(C)Cc2ccc(F)cc2)c1
InChIInChI=1S/C22H28FN7O/c1-3-30-21(26-27-28-30)18-7-6-8-20(15-18)25-22(31)24-13-4-5-14-29(2)16-17-9-11-19(23)12-10-17/h6-12,15H,3-5,13-14,16H2,1-2H3,(H2,24,25,31)
InChIKeySPKTYMTUWCHCEX-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.53
Rot. Bonds10

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

1-[3-(1-ethyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea (PubChem CID 16662804) has the molecular formula C22H28FN7O and a molecular weight of 425.51 g/mol. Its IUPAC name is 1-[3-(1-ethyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea.

Molecular Properties

Compound Name1-[3-(1-ethyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea
PubChem CID16662804
Molecular FormulaC22H28FN7O
Molecular Weight425.51 g/mol
Exact Mass425.23
IUPAC Name1-[3-(1-ethyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea
SMILESCCn1nnnc1-c1cccc(NC(=O)NCCCCN(C)Cc2ccc(F)cc2)c1
InChIInChI=1S/C22H28FN7O/c1-3-30-21(26-27-28-30)18-7-6-8-20(15-18)25-22(31)24-13-4-5-14-29(2)16-17-9-11-19(23)12-10-17/h6-12,15H,3-5,13-14,16H2,1-2H3,(H2,24,25,31)
InChIKeySPKTYMTUWCHCEX-UHFFFAOYSA-N
XLogP3.53
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.53
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

CID 10050884
CID 10050884
CID 10140602
CID 10140602
CID 10458976
CID 10458976
CID 11156406
CID 11156406
CID 11169258
CID 11169258
CID 11236950
CID 11236950
CID 11272103
CID 11272103
CID 11398022
CID 11398022
CID 44289715
CID 44289715
CID 44289910
CID 44289910
CID 44289927
CID 44289927
CID 44390838
CID 44390838

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-ethyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea?
The IUPAC name of 1-[3-(1-ethyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea (CID 16662804) is 1-[3-(1-ethyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea.
What is the SMILES notation for 1-[3-(1-ethyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea?
The canonical SMILES for 1-[3-(1-ethyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea is CCn1nnnc1-c1cccc(NC(=O)NCCCCN(C)Cc2ccc(F)cc2)c1.
What is the InChIKey of 1-[3-(1-ethyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea?
The InChIKey is SPKTYMTUWCHCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN7O/c1-3-30-21(26-27-28-30)18-7-6-8-20(15-18)25-22(31)24-13-4-5-14-29(2)16-17-9-11-19(23)12-10-17/h6-12,15H,3-5,13-14,16H2,1-2H3,(H2,24,25,31).
What are the key properties of 1-[3-(1-ethyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea?
1-[3-(1-ethyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea has a molecular weight of 425.51 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-ethyltetrazol-5-yl)phenyl]-3-[4-[(4-fluorophenyl)methyl-methylamino]butyl]urea is sourced from PubChem (CID 16662804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).