1-[4-[3-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]cyclohexyl]ethanone

C19H33N3O2 — CID 176683929

IUPAC1-[4-[3-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]cyclohexyl]ethanone
SMILESCC(=O)C1CCC(C(=O)N2CCC(CN3CCN(C)CC3)C2)CC1
InChIInChI=1S/C19H33N3O2/c1-15(23)17-3-5-18(6-4-17)19(24)22-8-7-16(14-22)13-21-11-9-20(2)10-12-21/h16-18H,3-14H2,1-2H3
InChIKeyXMRJFNRTVUTIRD-UHFFFAOYSA-N
MW335.49 g/mol
LogP1.48
Rot. Bonds4

About 1-[4-[3-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]cyclohexyl]ethanone

1-[4-[3-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]cyclohexyl]ethanone (PubChem CID 176683929) has the molecular formula C19H33N3O2 and a molecular weight of 335.49 g/mol. Its IUPAC name is 1-[4-[3-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]cyclohexyl]ethanone
PubChem CID176683929
Molecular FormulaC19H33N3O2
Molecular Weight335.49 g/mol
Exact Mass335.26
IUPAC Name1-[4-[3-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]cyclohexyl]ethanone
SMILESCC(=O)C1CCC(C(=O)N2CCC(CN3CCN(C)CC3)C2)CC1
InChIInChI=1S/C19H33N3O2/c1-15(23)17-3-5-18(6-4-17)19(24)22-8-7-16(14-22)13-21-11-9-20(2)10-12-21/h16-18H,3-14H2,1-2H3
InChIKeyXMRJFNRTVUTIRD-UHFFFAOYSA-N
XLogP1.48
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl]cyclohexyl]ethanone
CID 176683784
1-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]ethanone
CID 168881895
1-[4-[4-[(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)methyl]piperidine-1-carbonyl]cyclohexyl]ethanone
CID 176683548
1-[4-[4-[(4-methoxypiperidin-1-yl)methyl]piperidine-1-carbonyl]cyclohexyl]ethanone
CID 176683725
ethane;1-[4-[4-[(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]piperidine-1-carbonyl]cyclohexyl]ethanone
CID 176683765
[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 167480597
1-methyl-4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperazine
CID 170617047
N-methyl-4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxamide
CID 162766916
cyclopropyl-[4-(pyrrolidin-1-ylmethyl)azepan-1-yl]methanone
CID 91919810
1-[4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperazin-1-yl]ethanone
CID 167190623
pyrrolidin-3-yl-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 119892585
ethane;(4-ethylcyclohexyl)-[4-[(4-ethylpiperazin-1-yl)methyl]piperidin-1-yl]methanone
CID 176683952

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]cyclohexyl]ethanone?
The IUPAC name of 1-[4-[3-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]cyclohexyl]ethanone (CID 176683929) is 1-[4-[3-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]cyclohexyl]ethanone.
What is the SMILES notation for 1-[4-[3-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]cyclohexyl]ethanone?
The canonical SMILES for 1-[4-[3-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]cyclohexyl]ethanone is CC(=O)C1CCC(C(=O)N2CCC(CN3CCN(C)CC3)C2)CC1.
What is the InChIKey of 1-[4-[3-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]cyclohexyl]ethanone?
The InChIKey is XMRJFNRTVUTIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O2/c1-15(23)17-3-5-18(6-4-17)19(24)22-8-7-16(14-22)13-21-11-9-20(2)10-12-21/h16-18H,3-14H2,1-2H3.
What are the key properties of 1-[4-[3-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]cyclohexyl]ethanone?
1-[4-[3-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]cyclohexyl]ethanone has a molecular weight of 335.49 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]cyclohexyl]ethanone is sourced from PubChem (CID 176683929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).