2-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

C22H25N5O2 — CID 3136446

IUPAC2-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCCCCOc1ccc(-c2nnn(CC(=O)N3CCCc4ccccc43)n2)cc1
InChIInChI=1S/C22H25N5O2/c1-2-3-15-29-19-12-10-18(11-13-19)22-23-25-27(24-22)16-21(28)26-14-6-8-17-7-4-5-9-20(17)26/h4-5,7,9-13H,2-3,6,8,14-16H2,1H3
InChIKeyOECNEYFSCSZWRV-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.50
Rot. Bonds7

About 2-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

2-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 3136446) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 2-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID3136446
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name2-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCCCCOc1ccc(-c2nnn(CC(=O)N3CCCc4ccccc43)n2)cc1
InChIInChI=1S/C22H25N5O2/c1-2-3-15-29-19-12-10-18(11-13-19)22-23-25-27(24-22)16-21(28)26-14-6-8-17-7-4-5-9-20(17)26/h4-5,7,9-13H,2-3,6,8,14-16H2,1H3
InChIKeyOECNEYFSCSZWRV-UHFFFAOYSA-N
XLogP3.50
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5-phenyltetrazol-2-yl)ethanone
CID 2433301
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]ethanone
CID 1129875
1-piperidin-1-yl-2-[5-(4-propoxyphenyl)tetrazol-2-yl]ethanone
CID 3170932
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-[4-(morpholin-4-ylmethyl)phenyl]tetrazol-2-yl]ethanone
CID 646381
2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 7589240
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-heptoxyanilino)ethanone
CID 54822111
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-phenylphenoxy)ethanone
CID 2788983
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(3-methylbutoxy)phenoxy]ethanone
CID 4732912
2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 50786271
2-(4-bromophenoxy)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 730148
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[6-(4-ethoxyphenyl)pyridazin-3-yl]sulfanylethanone
CID 8542155
2,3-dihydroindol-1-yl-(4-heptoxyphenyl)methanone
CID 4950634

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 3136446) is 2-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is CCCCOc1ccc(-c2nnn(CC(=O)N3CCCc4ccccc43)n2)cc1.
What is the InChIKey of 2-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is OECNEYFSCSZWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-2-3-15-29-19-12-10-18(11-13-19)22-23-25-27(24-22)16-21(28)26-14-6-8-17-7-4-5-9-20(17)26/h4-5,7,9-13H,2-3,6,8,14-16H2,1H3.
What are the key properties of 2-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 391.48 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 3136446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).