1-[[5-[[4-(2-butan-2-yloxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]piperidin-2-one

C26H38N4O2 — CID 15124076

IUPAC1-[[5-[[4-(2-butan-2-yloxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]piperidin-2-one
SMILESCCC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)n2C)CC1
InChIInChI=1S/C26H38N4O2/c1-4-21(2)32-25-10-6-5-9-24(25)29-17-15-28(16-18-29)19-22-12-13-23(27(22)3)20-30-14-8-7-11-26(30)31/h5-6,9-10,12-13,21H,4,7-8,11,14-20H2,1-3H3
InChIKeyCERMMWURJWEJSR-UHFFFAOYSA-N
MW438.62 g/mol
LogP4.04
Rot. Bonds8

About 1-[[5-[[4-(2-butan-2-yloxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]piperidin-2-one

1-[[5-[[4-(2-butan-2-yloxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]piperidin-2-one (PubChem CID 15124076) has the molecular formula C26H38N4O2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 1-[[5-[[4-(2-butan-2-yloxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]piperidin-2-one.

Molecular Properties

Compound Name1-[[5-[[4-(2-butan-2-yloxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]piperidin-2-one
PubChem CID15124076
Molecular FormulaC26H38N4O2
Molecular Weight438.62 g/mol
Exact Mass438.30
IUPAC Name1-[[5-[[4-(2-butan-2-yloxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]piperidin-2-one
SMILESCCC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)n2C)CC1
InChIInChI=1S/C26H38N4O2/c1-4-21(2)32-25-10-6-5-9-24(25)29-17-15-28(16-18-29)19-22-12-13-23(27(22)3)20-30-14-8-7-11-26(30)31/h5-6,9-10,12-13,21H,4,7-8,11,14-20H2,1-3H3
InChIKeyCERMMWURJWEJSR-UHFFFAOYSA-N
XLogP4.04
TPSA40.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[[5-[[4-(2-butan-2-yloxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]piperidin-2-one with MolForge

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Related Compounds

1-{5-[4-(2-Isopropoxy-phenyl)-piperazin-1-ylmethyl]-1-methyl-1H-pyrrol-2-ylmethyl}-piperidin-2-one
CID 9910257
1-{5-[4-(2-Isopropoxy-phenyl)-piperazin-1-ylmethyl]-1-methyl-1H-pyrrol-2-ylmethyl}-azepan-2-one
CID 15724476
1-{5-[4-(2-Isopropoxy-phenyl)-piperazin-1-ylmethyl]-1-methyl-1H-pyrrol-2-ylmethyl}-azocan-2-one
CID 15724480
butanedioic acid;N-methyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pentanamide
CID 46905419
butanedioic acid;N,2-dimethyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]propanamide
CID 46905422
1-{5-[4-(2-Isopropoxy-phenyl)-piperazin-1-ylmethyl]-4,5-dihydro-isoxazol-3-ylmethyl}-piperidin-2-one
CID 10549731
1-{3-[4-(2-Isopropoxy-phenyl)-piperazin-1-ylmethyl]-4,5-dihydro-isoxazol-5-ylmethyl}-piperidin-2-one
CID 12134987
1-{5-[4-(2-Methoxy-phenyl)-piperazin-1-ylmethyl]-1-methyl-1H-pyrrol-2-ylmethyl}-piperidin-2-one
CID 15724501
1-{5-[4-(2-Isopropoxy-phenyl)-piperazin-1-ylmethyl]-1H-pyrrol-2-ylmethyl}-piperidin-2-one
CID 15724502
1-[[6-[[4-(2-Propan-2-yloxyphenyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]piperidin-2-one;hydrochloride
CID 19011651
1-[2-[1-Methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]ethyl]piperidin-2-one;hydrochloride
CID 45261955
1-[4-[(1-Methylpyrrol-2-yl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 828791

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[[4-(2-butan-2-yloxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]piperidin-2-one?
The IUPAC name of 1-[[5-[[4-(2-butan-2-yloxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]piperidin-2-one (CID 15124076) is 1-[[5-[[4-(2-butan-2-yloxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]piperidin-2-one.
What is the SMILES notation for 1-[[5-[[4-(2-butan-2-yloxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]piperidin-2-one?
The canonical SMILES for 1-[[5-[[4-(2-butan-2-yloxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]piperidin-2-one is CCC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)n2C)CC1.
What is the InChIKey of 1-[[5-[[4-(2-butan-2-yloxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]piperidin-2-one?
The InChIKey is CERMMWURJWEJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O2/c1-4-21(2)32-25-10-6-5-9-24(25)29-17-15-28(16-18-29)19-22-12-13-23(27(22)3)20-30-14-8-7-11-26(30)31/h5-6,9-10,12-13,21H,4,7-8,11,14-20H2,1-3H3.
What are the key properties of 1-[[5-[[4-(2-butan-2-yloxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]piperidin-2-one?
1-[[5-[[4-(2-butan-2-yloxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]piperidin-2-one has a molecular weight of 438.62 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[[4-(2-butan-2-yloxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]piperidin-2-one is sourced from PubChem (CID 15124076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).