4-(4-ethoxy-3-methylphenyl)-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]butan-1-one

C19H27N5O2 — CID 46991069

IUPAC4-(4-ethoxy-3-methylphenyl)-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]butan-1-one
SMILESCCOc1ccc(CCCC(=O)N2CCC(c3nn[nH]n3)CC2)cc1C
InChIInChI=1S/C19H27N5O2/c1-3-26-17-8-7-15(13-14(17)2)5-4-6-18(25)24-11-9-16(10-12-24)19-20-22-23-21-19/h7-8,13,16H,3-6,9-12H2,1-2H3,(H,20,21,22,23)
InChIKeyNGOGXGHYJMEMFQ-UHFFFAOYSA-N
MW357.46 g/mol
LogP2.64
Rot. Bonds7

About 4-(4-ethoxy-3-methylphenyl)-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]butan-1-one

4-(4-ethoxy-3-methylphenyl)-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]butan-1-one (PubChem CID 46991069) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 4-(4-ethoxy-3-methylphenyl)-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-ethoxy-3-methylphenyl)-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]butan-1-one
PubChem CID46991069
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name4-(4-ethoxy-3-methylphenyl)-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]butan-1-one
SMILESCCOc1ccc(CCCC(=O)N2CCC(c3nn[nH]n3)CC2)cc1C
InChIInChI=1S/C19H27N5O2/c1-3-26-17-8-7-15(13-14(17)2)5-4-6-18(25)24-11-9-16(10-12-24)19-20-22-23-21-19/h7-8,13,16H,3-6,9-12H2,1-2H3,(H,20,21,22,23)
InChIKeyNGOGXGHYJMEMFQ-UHFFFAOYSA-N
XLogP2.64
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(4-ethoxy-3-methylphenyl)-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]butan-1-one with MolForge

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Related Compounds

2-(4-ethoxy-3-methylphenyl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 98021084
1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-4-(4-ethoxy-3-methylphenyl)butan-1-one
CID 135106390
2-[2-ethoxy-4-[3-(2H-tetrazol-5-yl)piperidine-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone
CID 75387010
2-[2-ethoxy-4-[(3S)-3-(2H-tetrazol-5-yl)piperidine-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone
CID 97239155
6-[1-[3-(4-methoxy-3-methylphenyl)propanoyl]piperidin-4-yl]-N,N-dimethylpyridine-3-carboxamide
CID 92623279
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(4-ethoxy-3-methylphenyl)-N-methylbutanamide
CID 134700087
4-(3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one
CID 22054664
N-[(4-ethoxy-3-methylphenyl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 75468454
4-(2-ethoxy-5-methylphenyl)-1-piperazin-1-ylbutan-1-one
CID 83933648
2-[4-(4-ethoxy-3-methylphenyl)butanoyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]acetic acid
CID 137338005
4-(4-methoxyphenyl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one
CID 118775678
4-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)butan-1-one
CID 110897013

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-3-methylphenyl)-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4-(4-ethoxy-3-methylphenyl)-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]butan-1-one (CID 46991069) is 4-(4-ethoxy-3-methylphenyl)-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-ethoxy-3-methylphenyl)-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-ethoxy-3-methylphenyl)-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]butan-1-one is CCOc1ccc(CCCC(=O)N2CCC(c3nn[nH]n3)CC2)cc1C.
What is the InChIKey of 4-(4-ethoxy-3-methylphenyl)-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]butan-1-one?
The InChIKey is NGOGXGHYJMEMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-3-26-17-8-7-15(13-14(17)2)5-4-6-18(25)24-11-9-16(10-12-24)19-20-22-23-21-19/h7-8,13,16H,3-6,9-12H2,1-2H3,(H,20,21,22,23).
What are the key properties of 4-(4-ethoxy-3-methylphenyl)-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]butan-1-one?
4-(4-ethoxy-3-methylphenyl)-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]butan-1-one has a molecular weight of 357.46 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-3-methylphenyl)-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 46991069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).