5-chloro-4-(3-methylbutyl)-1-propanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one

C25H27ClN6O2 — CID 19740347

IUPAC5-chloro-4-(3-methylbutyl)-1-propanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
SMILESCCC(=O)n1c(Cl)c(CCC(C)C)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O
InChIInChI=1S/C25H27ClN6O2/c1-4-22(33)32-23(26)21(14-9-16(2)3)31(25(32)34)15-17-10-12-18(13-11-17)19-7-5-6-8-20(19)24-27-29-30-28-24/h5-8,10-13,16H,4,9,14-15H2,1-3H3,(H,27,28,29,30)
InChIKeyNGCOTSIRFNMIQG-UHFFFAOYSA-N
MW478.98 g/mol
LogP4.84
Rot. Bonds8

About 5-chloro-4-(3-methylbutyl)-1-propanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one

5-chloro-4-(3-methylbutyl)-1-propanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one (PubChem CID 19740347) has the molecular formula C25H27ClN6O2 and a molecular weight of 478.98 g/mol. Its IUPAC name is 5-chloro-4-(3-methylbutyl)-1-propanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one.

Molecular Properties

Compound Name5-chloro-4-(3-methylbutyl)-1-propanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
PubChem CID19740347
Molecular FormulaC25H27ClN6O2
Molecular Weight478.98 g/mol
Exact Mass478.19
IUPAC Name5-chloro-4-(3-methylbutyl)-1-propanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
SMILESCCC(=O)n1c(Cl)c(CCC(C)C)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O
InChIInChI=1S/C25H27ClN6O2/c1-4-22(33)32-23(26)21(14-9-16(2)3)31(25(32)34)15-17-10-12-18(13-11-17)19-7-5-6-8-20(19)24-27-29-30-28-24/h5-8,10-13,16H,4,9,14-15H2,1-3H3,(H,27,28,29,30)
InChIKeyNGCOTSIRFNMIQG-UHFFFAOYSA-N
XLogP4.84
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-4-(3-methylbutyl)-1-(2-methylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741199
4-(3-methylbutyl)-1-propanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740960
5-fluoro-4-(3-methylbutyl)-1-pentanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740942
3-benzoyl-5-(3-methylbutyl)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19740191
5-chloro-4-(3-methylbutyl)-1-(2-phenylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740813
4-(3-methylbutyl)-1-(2-phenylacetyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(trifluoromethyl)imidazol-2-one
CID 19740173
5-(dimethoxymethyl)-4-(3-methylbutyl)-1-pentanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740795
1-ethyl-5-(fluoromethyl)-4-(3-methylbutyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740066
3-butan-2-yl-5-(3-methylbutyl)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19740516
1-propanoyl-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(trifluoromethyl)imidazol-2-one
CID 19741114
5-(fluoromethyl)-4-(3-methylbutyl)-1-propan-2-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741266
5-(fluoromethyl)-1,4-bis(3-methylbutyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741437

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3-methylbutyl)-1-propanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?
The IUPAC name of 5-chloro-4-(3-methylbutyl)-1-propanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one (CID 19740347) is 5-chloro-4-(3-methylbutyl)-1-propanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one.
What is the SMILES notation for 5-chloro-4-(3-methylbutyl)-1-propanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?
The canonical SMILES for 5-chloro-4-(3-methylbutyl)-1-propanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one is CCC(=O)n1c(Cl)c(CCC(C)C)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O.
What is the InChIKey of 5-chloro-4-(3-methylbutyl)-1-propanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?
The InChIKey is NGCOTSIRFNMIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O2/c1-4-22(33)32-23(26)21(14-9-16(2)3)31(25(32)34)15-17-10-12-18(13-11-17)19-7-5-6-8-20(19)24-27-29-30-28-24/h5-8,10-13,16H,4,9,14-15H2,1-3H3,(H,27,28,29,30).
What are the key properties of 5-chloro-4-(3-methylbutyl)-1-propanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?
5-chloro-4-(3-methylbutyl)-1-propanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one has a molecular weight of 478.98 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3-methylbutyl)-1-propanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one is sourced from PubChem (CID 19740347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).