1-[2-[bis(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)ethyl]phenyl]-3-(2,4-difluorophenyl)urea

C24H31F2N7O — CID 130331023

IUPAC1-[2-[bis(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)ethyl]phenyl]-3-(2,4-difluorophenyl)urea
SMILESCC(C)CN(CC(C)C)c1ccc(C(C)c2nn[nH]n2)cc1NC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C24H31F2N7O/c1-14(2)12-33(13-15(3)4)22-9-6-17(16(5)23-29-31-32-30-23)10-21(22)28-24(34)27-20-8-7-18(25)11-19(20)26/h6-11,14-16H,12-13H2,1-5H3,(H2,27,28,34)(H,29,30,31,32)
InChIKeyJEIZBROKFLOAAE-UHFFFAOYSA-N
MW471.56 g/mol
LogP5.39
Rot. Bonds9

About 1-[2-[bis(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)ethyl]phenyl]-3-(2,4-difluorophenyl)urea

1-[2-[bis(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)ethyl]phenyl]-3-(2,4-difluorophenyl)urea (PubChem CID 130331023) has the molecular formula C24H31F2N7O and a molecular weight of 471.56 g/mol. Its IUPAC name is 1-[2-[bis(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)ethyl]phenyl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[2-[bis(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)ethyl]phenyl]-3-(2,4-difluorophenyl)urea
PubChem CID130331023
Molecular FormulaC24H31F2N7O
Molecular Weight471.56 g/mol
Exact Mass471.26
IUPAC Name1-[2-[bis(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)ethyl]phenyl]-3-(2,4-difluorophenyl)urea
SMILESCC(C)CN(CC(C)C)c1ccc(C(C)c2nn[nH]n2)cc1NC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C24H31F2N7O/c1-14(2)12-33(13-15(3)4)22-9-6-17(16(5)23-29-31-32-30-23)10-21(22)28-24(34)27-20-8-7-18(25)11-19(20)26/h6-11,14-16H,12-13H2,1-5H3,(H2,27,28,34)(H,29,30,31,32)
InChIKeyJEIZBROKFLOAAE-UHFFFAOYSA-N
XLogP5.39
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CID 90718185
1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)imidazolidin-2-one
CID 145966837
1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-1-methyl-3-(4-methylphenyl)urea
CID 145967348
3-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-1-methyl-1-(4-methylphenyl)urea
CID 145973699
1-((1-(3,4-dimethylphenyl)-1H-tetrazol-5-yl)methyl)-3-(2-fluorophenyl)urea
CID 18565892
4-((3,5-bis(trifluoromethyl)phenyl)(2-methyl-2H-tetrazol-5-yl)methyl)-N,2-diethyl-6-(trifluoromethyl)-3,4-dihydroquinoxaline-1(2H)-carboxamide
CID 44439100
1-(4-(tert-butyl)phenyl)-3-((1-(4-fluorophenyl)-1H-tetrazol-5-yl)methyl)urea
CID 16799344
1-(4-(tert-butyl)phenyl)-3-((1-(3-fluorophenyl)-1H-tetrazol-5-yl)methyl)urea
CID 18566028
1-(3,5-difluorophenyl)-3-[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)phenyl]urea
CID 11315830
3-(2,4-difluorophenyl)-1-heptyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 12071566
3-(2,4-difluorophenyl)-1-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 57678955
1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea
CID 59862591

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)ethyl]phenyl]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[2-[bis(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)ethyl]phenyl]-3-(2,4-difluorophenyl)urea (CID 130331023) is 1-[2-[bis(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)ethyl]phenyl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[2-[bis(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)ethyl]phenyl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[2-[bis(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)ethyl]phenyl]-3-(2,4-difluorophenyl)urea is CC(C)CN(CC(C)C)c1ccc(C(C)c2nn[nH]n2)cc1NC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 1-[2-[bis(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)ethyl]phenyl]-3-(2,4-difluorophenyl)urea?
The InChIKey is JEIZBROKFLOAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N7O/c1-14(2)12-33(13-15(3)4)22-9-6-17(16(5)23-29-31-32-30-23)10-21(22)28-24(34)27-20-8-7-18(25)11-19(20)26/h6-11,14-16H,12-13H2,1-5H3,(H2,27,28,34)(H,29,30,31,32).
What are the key properties of 1-[2-[bis(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)ethyl]phenyl]-3-(2,4-difluorophenyl)urea?
1-[2-[bis(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)ethyl]phenyl]-3-(2,4-difluorophenyl)urea has a molecular weight of 471.56 g/mol, XLogP of 5.39, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)ethyl]phenyl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 130331023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).