1-[3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-4-(2-methylphenoxy)butan-1-one

C23H34N4O2 — CID 110259763

IUPAC1-[3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-4-(2-methylphenoxy)butan-1-one
SMILESCc1ccccc1OCCCC(=O)N1CCCC(c2cc(CN(C)C)n(C)n2)C1
InChIInChI=1S/C23H34N4O2/c1-18-9-5-6-11-22(18)29-14-8-12-23(28)27-13-7-10-19(16-27)21-15-20(17-25(2)3)26(4)24-21/h5-6,9,11,15,19H,7-8,10,12-14,16-17H2,1-4H3
InChIKeyJTNXOVZQIRGHFD-UHFFFAOYSA-N
MW398.55 g/mol
LogP3.36
Rot. Bonds8

About 1-[3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-4-(2-methylphenoxy)butan-1-one

1-[3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-4-(2-methylphenoxy)butan-1-one (PubChem CID 110259763) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 1-[3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-4-(2-methylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-[3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-4-(2-methylphenoxy)butan-1-one
PubChem CID110259763
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name1-[3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-4-(2-methylphenoxy)butan-1-one
SMILESCc1ccccc1OCCCC(=O)N1CCCC(c2cc(CN(C)C)n(C)n2)C1
InChIInChI=1S/C23H34N4O2/c1-18-9-5-6-11-22(18)29-14-8-12-23(28)27-13-7-10-19(16-27)21-15-20(17-25(2)3)26(4)24-21/h5-6,9,11,15,19H,7-8,10,12-14,16-17H2,1-4H3
InChIKeyJTNXOVZQIRGHFD-UHFFFAOYSA-N
XLogP3.36
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylazepan-1-yl)-4-(2-methylphenoxy)butan-1-one
CID 60599847
1-[2-[2-[(3R)-3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one
CID 95830292
1-[2-[2-[(3S)-3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one
CID 95830293
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one;hydrochloride
CID 119487146
1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 129458828
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 115746401
N-[(3S)-1-[3-(2-methylphenoxy)propanoyl]piperidin-3-yl]methanesulfonamide
CID 97072958
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 124590512
4-(2-methylphenoxy)-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119403750
1-[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-3-(4-ethoxyphenyl)propan-1-one
CID 92624487
3-methoxy-1-[(3S)-3-[6-(2-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]propan-1-one
CID 124940932
3-(2-methylphenoxy)-1-[(3R)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one
CID 92625220

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-4-(2-methylphenoxy)butan-1-one?
The IUPAC name of 1-[3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-4-(2-methylphenoxy)butan-1-one (CID 110259763) is 1-[3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-4-(2-methylphenoxy)butan-1-one.
What is the SMILES notation for 1-[3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-4-(2-methylphenoxy)butan-1-one?
The canonical SMILES for 1-[3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-4-(2-methylphenoxy)butan-1-one is Cc1ccccc1OCCCC(=O)N1CCCC(c2cc(CN(C)C)n(C)n2)C1.
What is the InChIKey of 1-[3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-4-(2-methylphenoxy)butan-1-one?
The InChIKey is JTNXOVZQIRGHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-18-9-5-6-11-22(18)29-14-8-12-23(28)27-13-7-10-19(16-27)21-15-20(17-25(2)3)26(4)24-21/h5-6,9,11,15,19H,7-8,10,12-14,16-17H2,1-4H3.
What are the key properties of 1-[3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-4-(2-methylphenoxy)butan-1-one?
1-[3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-4-(2-methylphenoxy)butan-1-one has a molecular weight of 398.55 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-4-(2-methylphenoxy)butan-1-one is sourced from PubChem (CID 110259763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).