1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[(3S)-3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone

C24H32N4O — CID 97352707

IUPAC1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[(3S)-3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESCc1cccc(CN2CCN(C(=O)CN3CC[C@H](Cc4ccncc4)C3)CC2)c1
InChIInChI=1S/C24H32N4O/c1-20-3-2-4-22(15-20)17-26-11-13-28(14-12-26)24(29)19-27-10-7-23(18-27)16-21-5-8-25-9-6-21/h2-6,8-9,15,23H,7,10-14,16-19H2,1H3/t23-/m1/s1
InChIKeyZMQKDFKMZJAMDT-HSZRJFAPSA-N
MW392.55 g/mol
LogP2.60
Rot. Bonds6

About 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[(3S)-3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone

1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[(3S)-3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone (PubChem CID 97352707) has the molecular formula C24H32N4O and a molecular weight of 392.55 g/mol. Its IUPAC name is 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[(3S)-3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[(3S)-3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone
PubChem CID97352707
Molecular FormulaC24H32N4O
Molecular Weight392.55 g/mol
Exact Mass392.26
IUPAC Name1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[(3S)-3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESCc1cccc(CN2CCN(C(=O)CN3CC[C@H](Cc4ccncc4)C3)CC2)c1
InChIInChI=1S/C24H32N4O/c1-20-3-2-4-22(15-20)17-26-11-13-28(14-12-26)24(29)19-27-10-7-23(18-27)16-21-5-8-25-9-6-21/h2-6,8-9,15,23H,7,10-14,16-19H2,1H3/t23-/m1/s1
InChIKeyZMQKDFKMZJAMDT-HSZRJFAPSA-N
XLogP2.60
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 828834
2-[3-(methylamino)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone;dihydrochloride
CID 119919292
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78793298
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 9348757
2-(4-benzoylpiperazin-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 24677865
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 8710296
(3-methylphenyl)-[4-(pyridin-4-ylmethyl)piperidin-1-yl]methanone
CID 110102766
2-[4-(2-hydroxyphenyl)piperazin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 24677814
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 78806232
2-[2-(hydroxymethyl)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 110880963
1-(4-acetylpiperazin-1-yl)-2-(4-benzylpiperidin-1-yl)ethanone
CID 46157809
2-(4-benzylpiperidin-1-yl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 108995596

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[(3S)-3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[(3S)-3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone (CID 97352707) is 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[(3S)-3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[(3S)-3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[(3S)-3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone is Cc1cccc(CN2CCN(C(=O)CN3CC[C@H](Cc4ccncc4)C3)CC2)c1.
What is the InChIKey of 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[(3S)-3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is ZMQKDFKMZJAMDT-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H32N4O/c1-20-3-2-4-22(15-20)17-26-11-13-28(14-12-26)24(29)19-27-10-7-23(18-27)16-21-5-8-25-9-6-21/h2-6,8-9,15,23H,7,10-14,16-19H2,1H3/t23-/m1/s1.
What are the key properties of 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[(3S)-3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone?
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[(3S)-3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 392.55 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[(3S)-3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 97352707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).