[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone

C27H37N3O2 — CID 10320792

IUPAC[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3ccc(OCCCN4CCCCC4)cc3)CC2C)c1
InChIInChI=1S/C27H37N3O2/c1-22-8-6-9-25(20-22)30-18-17-29(21-23(30)2)27(31)24-10-12-26(13-11-24)32-19-7-16-28-14-4-3-5-15-28/h6,8-13,20,23H,3-5,7,14-19,21H2,1-2H3
InChIKeyDGKRTWISVYCSQH-UHFFFAOYSA-N
MW435.61 g/mol
LogP4.60
Rot. Bonds7

About [3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone

[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone (PubChem CID 10320792) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is [3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone.

Molecular Properties

Compound Name[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
PubChem CID10320792
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC Name[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3ccc(OCCCN4CCCCC4)cc3)CC2C)c1
InChIInChI=1S/C27H37N3O2/c1-22-8-6-9-25(20-22)30-18-17-29(21-23(30)2)27(31)24-10-12-26(13-11-24)32-19-7-16-28-14-4-3-5-15-28/h6,8-13,20,23H,3-5,7,14-19,21H2,1-2H3
InChIKeyDGKRTWISVYCSQH-UHFFFAOYSA-N
XLogP4.60
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazine-1-carboxylate
CID 86640183
(3-methoxyphenyl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2465576
3-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile
CID 2470279
(4-methylcyclohexyl)-[4-[4-(3-piperidin-1-ylpropoxy)benzoyl]piperazin-1-yl]methanone
CID 10072727
ethyl 2-[4-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]sulfinylacetate
CID 156846533
(4-fluoro-1,3-dihydroisoindol-2-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10091307
(3-bromophenyl)-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2579914
[(2R,6S)-2,6-dimethyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 59250190
[4-(4-fluorophenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10342375
[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone;1-methylpyrrolidine
CID 142171815
[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(azepan-1-yl)methanone
CID 69067342
[3-(dimethylamino)pyrrolidin-1-yl]-[6-(3-piperidin-1-ylpropoxy)naphthalen-2-yl]methanone
CID 69068726

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone?
The IUPAC name of [3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone (CID 10320792) is [3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone.
What is the SMILES notation for [3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone?
The canonical SMILES for [3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone is Cc1cccc(N2CCN(C(=O)c3ccc(OCCCN4CCCCC4)cc3)CC2C)c1.
What is the InChIKey of [3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone?
The InChIKey is DGKRTWISVYCSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-22-8-6-9-25(20-22)30-18-17-29(21-23(30)2)27(31)24-10-12-26(13-11-24)32-19-7-16-28-14-4-3-5-15-28/h6,8-13,20,23H,3-5,7,14-19,21H2,1-2H3.
What are the key properties of [3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone?
[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone has a molecular weight of 435.61 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone is sourced from PubChem (CID 10320792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).