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

Bms-639623
CID 10050884
1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 10140602
N-[3-ethyl-5-(1-methyl-1H-tetraazol-5-yl)phenyl]-N'-{(1R,2S)-3-[(3S)-3-(4-fluorobenzyl)-1-piperidinyl]-2-hydroxy-1-methylpropyl}urea
CID 10458976
1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-[2-(1-methyl-1H-tetrazol-5-yl)-phenyl]-urea
CID 11156406
1-[3,5-Bis-(1-methyl-1H-tetrazol-5-yl)-phenyl]-3-{(1R,2S)-2-[(S)-3-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-urea
CID 11169258
1-((1R,2S)-2-(((3-(4-fluorophenyl)propyl)(methyl)amino)methyl)cyclohexyl)-3-(3-(1-methyl-1H-tetrazol-5-yl)phenyl)urea
CID 11236950
1-((1R,2S)-2-(((S)-3-(4-fluorobenzyl)piperidin-1-yl)methyl)cyclohexyl)-3-(3-(1-methyl-1H-tetrazol-5-yl)phenyl)urea
CID 11272103
1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-[4-(1-methyl-1H-tetrazol-5-yl)-phenyl]-urea
CID 11398022
1-(3-((S)-3-(4-fluorobenzyl)piperidin-1-yl)propyl)-3-(3-methyl-5-(1-methyl-1H-tetrazol-5-yl)phenyl)urea
CID 44289715
1-[3-Bromo-5-(1-methyl-1H-tetrazol-5-yl)-phenyl]-3-{3-[(S)-3-(4-fluoro-benzyl)-piperidin-1-yl]-propyl}-urea
CID 44289910
1-(3-((S)-3-(4-fluorobenzyl)piperidin-1-yl)propyl)-3-(3-(1-methyl-1H-tetrazol-5-yl)phenyl)urea
CID 44289927
1-[3-Ethyl-5-(1-methyl-1H-tetrazol-5-yl)-phenyl]-3-{(S)-1-[2-(4-fluoro-phenyl)-ethyl]-piperidin-3-ylmethyl}-urea
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).