1-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)pyrrolidin-1-yl]-3-methylbutan-1-one

C28H37N3O3 — CID 42826267

IUPAC1-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCOc1ccccc1N1CCN(C(=O)C2CN(C(=O)CC(C)C)CC2c2ccc(C)cc2)CC1
InChIInChI=1S/C28H37N3O3/c1-20(2)17-27(32)31-18-23(22-11-9-21(3)10-12-22)24(19-31)28(33)30-15-13-29(14-16-30)25-7-5-6-8-26(25)34-4/h5-12,20,23-24H,13-19H2,1-4H3
InChIKeyURLPMBMWUFBTKA-UHFFFAOYSA-N
MW463.62 g/mol
LogP3.94
Rot. Bonds6

About 1-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)pyrrolidin-1-yl]-3-methylbutan-1-one

1-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 42826267) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is 1-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)pyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID42826267
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Name1-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCOc1ccccc1N1CCN(C(=O)C2CN(C(=O)CC(C)C)CC2c2ccc(C)cc2)CC1
InChIInChI=1S/C28H37N3O3/c1-20(2)17-27(32)31-18-23(22-11-9-21(3)10-12-22)24(19-31)28(33)30-15-13-29(14-16-30)25-7-5-6-8-26(25)34-4/h5-12,20,23-24H,13-19H2,1-4H3
InChIKeyURLPMBMWUFBTKA-UHFFFAOYSA-N
XLogP3.94
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4R)-1-(4-methoxybenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 93149747
[1-(4-fluorobenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42680503
[4-(2-methylphenyl)piperazin-1-yl]-[4-(4-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methanone
CID 42680513
[4-(2-methoxyphenyl)piperazin-1-yl]-[(3R,4R)-1-(thiophene-2-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]methanone
CID 98442583
[1-(4-methylbenzoyl)-4-phenylpyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42825811
cyclopropyl-[3-(4-methoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methanone
CID 42680307
[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylbenzoyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 93148949
azepan-1-yl-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]cyclopropyl]methanone
CID 109139041
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone
CID 109134181
3-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119952615
(3S,4R)-N-(3-methoxypropyl)-1-(3-methylbutanoyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide
CID 97479027
[1-(3-chlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42826347

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)pyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)pyrrolidin-1-yl]-3-methylbutan-1-one (CID 42826267) is 1-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)pyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)pyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)pyrrolidin-1-yl]-3-methylbutan-1-one is COc1ccccc1N1CCN(C(=O)C2CN(C(=O)CC(C)C)CC2c2ccc(C)cc2)CC1.
What is the InChIKey of 1-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)pyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is URLPMBMWUFBTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-20(2)17-27(32)31-18-23(22-11-9-21(3)10-12-22)24(19-31)28(33)30-15-13-29(14-16-30)25-7-5-6-8-26(25)34-4/h5-12,20,23-24H,13-19H2,1-4H3.
What are the key properties of 1-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)pyrrolidin-1-yl]-3-methylbutan-1-one?
1-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 463.62 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 42826267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).