2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone

C19H29N3O2 — CID 111442669

IUPAC2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1ccccc1CN1CCN(C(=O)CN2CCC(CO)C2)CC1
InChIInChI=1S/C19H29N3O2/c1-16-4-2-3-5-18(16)13-20-8-10-22(11-9-20)19(24)14-21-7-6-17(12-21)15-23/h2-5,17,23H,6-15H2,1H3
InChIKeyOIBPVHXFNLWVIX-UHFFFAOYSA-N
MW331.46 g/mol
LogP0.95
Rot. Bonds5

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

2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 111442669) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID111442669
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1ccccc1CN1CCN(C(=O)CN2CCC(CO)C2)CC1
InChIInChI=1S/C19H29N3O2/c1-16-4-2-3-5-18(16)13-20-8-10-22(11-9-20)19(24)14-21-7-6-17(12-21)15-23/h2-5,17,23H,6-15H2,1H3
InChIKeyOIBPVHXFNLWVIX-UHFFFAOYSA-N
XLogP0.95
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 111123249
2-[3-(methylamino)piperidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 119920308
1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]ethanone
CID 55494144
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55573054
5-methyl-1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-3-carboxylic acid
CID 122121188
2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 60525679
2-(methylamino)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 120703329
1-(4-benzylpiperazin-1-yl)-3-[1-[(2-methylphenyl)methyl]piperidin-3-yl]propan-1-one
CID 45184042
1-(4-acetylpiperazin-1-yl)-2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 95303265
3-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 70770021
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55829818
(4-benzylpiperazin-1-yl)-[1-[(2-methylphenyl)methyl]piperidin-4-yl]methanone
CID 45019515

Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone (CID 111442669) is 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone is Cc1ccccc1CN1CCN(C(=O)CN2CCC(CO)C2)CC1.
What is the InChIKey of 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is OIBPVHXFNLWVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-16-4-2-3-5-18(16)13-20-8-10-22(11-9-20)19(24)14-21-7-6-17(12-21)15-23/h2-5,17,23H,6-15H2,1H3.
What are the key properties of 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone?
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 331.46 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 111442669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).