1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-chloro-4-methylphenyl)tetrazol-2-yl]ethanone

C25H30ClN5O3 — CID 86343126

IUPAC1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-chloro-4-methylphenyl)tetrazol-2-yl]ethanone
SMILESCOc1c(N2CCOCC2)cc(C(=O)Cn2nnc(-c3ccc(C)cc3Cl)n2)cc1C(C)(C)C
InChIInChI=1S/C25H30ClN5O3/c1-16-6-7-18(20(26)12-16)24-27-29-31(28-24)15-22(32)17-13-19(25(2,3)4)23(33-5)21(14-17)30-8-10-34-11-9-30/h6-7,12-14H,8-11,15H2,1-5H3
InChIKeyJHBWTGLNGTVZCW-UHFFFAOYSA-N
MW484.00 g/mol
LogP4.33
Rot. Bonds6

About 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-chloro-4-methylphenyl)tetrazol-2-yl]ethanone

1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-chloro-4-methylphenyl)tetrazol-2-yl]ethanone (PubChem CID 86343126) has the molecular formula C25H30ClN5O3 and a molecular weight of 484.00 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-chloro-4-methylphenyl)tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-chloro-4-methylphenyl)tetrazol-2-yl]ethanone
PubChem CID86343126
Molecular FormulaC25H30ClN5O3
Molecular Weight484.00 g/mol
Exact Mass483.20
IUPAC Name1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-chloro-4-methylphenyl)tetrazol-2-yl]ethanone
SMILESCOc1c(N2CCOCC2)cc(C(=O)Cn2nnc(-c3ccc(C)cc3Cl)n2)cc1C(C)(C)C
InChIInChI=1S/C25H30ClN5O3/c1-16-6-7-18(20(26)12-16)24-27-29-31(28-24)15-22(32)17-13-19(25(2,3)4)23(33-5)21(14-17)30-8-10-34-11-9-30/h6-7,12-14H,8-11,15H2,1-5H3
InChIKeyJHBWTGLNGTVZCW-UHFFFAOYSA-N
XLogP4.33
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-fluoro-3,4-dimethoxyphenyl)tetrazol-2-yl]ethanone
CID 90466209
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-chloro-3,4-diethoxyphenyl)tetrazol-2-yl]ethanone
CID 90466211
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(4-ethoxyphenyl)tetrazol-2-yl]ethanone
CID 90466367
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(3-ethylphenyl)tetrazol-2-yl]ethanone
CID 86342284
2-(3-amino-6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-1-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone
CID 58136993
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(3-methylidene-6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone
CID 143842686
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6-ethyl-3-imino-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 66941396
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[[4-[(E)-(2-methylphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 90465915
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(3-imino-6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 67016846
2-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-6-chloro-N,N-diethyl-3-imino-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxamide;2,2,2-trifluoroacetic acid
CID 66941346
methyl 2-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-3-iminoimidazo[1,5-a]pyridine-6-carboxylate
CID 24882926
2-[6-[(2S)-butan-2-yl]oxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone
CID 58136841

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-chloro-4-methylphenyl)tetrazol-2-yl]ethanone?
The IUPAC name of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-chloro-4-methylphenyl)tetrazol-2-yl]ethanone (CID 86343126) is 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-chloro-4-methylphenyl)tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-chloro-4-methylphenyl)tetrazol-2-yl]ethanone?
The canonical SMILES for 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-chloro-4-methylphenyl)tetrazol-2-yl]ethanone is COc1c(N2CCOCC2)cc(C(=O)Cn2nnc(-c3ccc(C)cc3Cl)n2)cc1C(C)(C)C.
What is the InChIKey of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-chloro-4-methylphenyl)tetrazol-2-yl]ethanone?
The InChIKey is JHBWTGLNGTVZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O3/c1-16-6-7-18(20(26)12-16)24-27-29-31(28-24)15-22(32)17-13-19(25(2,3)4)23(33-5)21(14-17)30-8-10-34-11-9-30/h6-7,12-14H,8-11,15H2,1-5H3.
What are the key properties of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-chloro-4-methylphenyl)tetrazol-2-yl]ethanone?
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-chloro-4-methylphenyl)tetrazol-2-yl]ethanone has a molecular weight of 484.00 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-chloro-4-methylphenyl)tetrazol-2-yl]ethanone is sourced from PubChem (CID 86343126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).