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

C30H31ClN6O — CID 19740813

IUPAC5-chloro-4-(3-methylbutyl)-1-(2-phenylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
SMILESCC(C)CCc1c(Cl)n(CCc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H31ClN6O/c1-21(2)12-17-27-28(31)36(19-18-22-8-4-3-5-9-22)30(38)37(27)20-23-13-15-24(16-14-23)25-10-6-7-11-26(25)29-32-34-35-33-29/h3-11,13-16,21H,12,17-20H2,1-2H3,(H,32,33,34,35)
InChIKeyWWTVFYNWBLRBPS-UHFFFAOYSA-N
MW527.07 g/mol
LogP6.03
Rot. Bonds10

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

5-chloro-4-(3-methylbutyl)-1-(2-phenylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one (PubChem CID 19740813) has the molecular formula C30H31ClN6O and a molecular weight of 527.07 g/mol. Its IUPAC name is 5-chloro-4-(3-methylbutyl)-1-(2-phenylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one.

Molecular Properties

Compound Name5-chloro-4-(3-methylbutyl)-1-(2-phenylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
PubChem CID19740813
Molecular FormulaC30H31ClN6O
Molecular Weight527.07 g/mol
Exact Mass526.22
IUPAC Name5-chloro-4-(3-methylbutyl)-1-(2-phenylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
SMILESCC(C)CCc1c(Cl)n(CCc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H31ClN6O/c1-21(2)12-17-27-28(31)36(19-18-22-8-4-3-5-9-22)30(38)37(27)20-23-13-15-24(16-14-23)25-10-6-7-11-26(25)29-32-34-35-33-29/h3-11,13-16,21H,12,17-20H2,1-2H3,(H,32,33,34,35)
InChIKeyWWTVFYNWBLRBPS-UHFFFAOYSA-N
XLogP6.03
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.07
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
5-(fluoromethyl)-1,4-bis(3-methylbutyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741437
5-chloro-4-(3-methylbutyl)-1-propanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740347
1-ethyl-5-(fluoromethyl)-4-(3-methylbutyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740066
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-(dimethoxymethyl)-1-(2-phenylethyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741532
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-pentyl-1-(2-phenylethyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one
CID 18384404
1,3-bis(2-phenylethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911784
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
4-(3-methylbutyl)-1-(2-phenylacetyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(trifluoromethyl)imidazol-2-one
CID 19740173
4-butyl-5-chloro-1-(3-methylbutyl)-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one
CID 18384245

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3-methylbutyl)-1-(2-phenylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?
The IUPAC name of 5-chloro-4-(3-methylbutyl)-1-(2-phenylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one (CID 19740813) is 5-chloro-4-(3-methylbutyl)-1-(2-phenylethyl)-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-(2-phenylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?
The canonical SMILES for 5-chloro-4-(3-methylbutyl)-1-(2-phenylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one is CC(C)CCc1c(Cl)n(CCc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-chloro-4-(3-methylbutyl)-1-(2-phenylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?
The InChIKey is WWTVFYNWBLRBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN6O/c1-21(2)12-17-27-28(31)36(19-18-22-8-4-3-5-9-22)30(38)37(27)20-23-13-15-24(16-14-23)25-10-6-7-11-26(25)29-32-34-35-33-29/h3-11,13-16,21H,12,17-20H2,1-2H3,(H,32,33,34,35).
What are the key properties of 5-chloro-4-(3-methylbutyl)-1-(2-phenylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?
5-chloro-4-(3-methylbutyl)-1-(2-phenylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one has a molecular weight of 527.07 g/mol, XLogP of 6.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3-methylbutyl)-1-(2-phenylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one is sourced from PubChem (CID 19740813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).