[4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone

C20H31N3O2 — CID 111489787

IUPAC[4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCCC(CO)N1CCN(Cc2ccc(C(=O)N3CCCC3)cc2)CC1
InChIInChI=1S/C20H31N3O2/c1-2-19(16-24)22-13-11-21(12-14-22)15-17-5-7-18(8-6-17)20(25)23-9-3-4-10-23/h5-8,19,24H,2-4,9-16H2,1H3
InChIKeyGBHPWNNFNPBKCY-UHFFFAOYSA-N
MW345.49 g/mol
LogP1.81
Rot. Bonds6

About [4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone

[4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 111489787) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is [4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID111489787
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name[4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCCC(CO)N1CCN(Cc2ccc(C(=O)N3CCCC3)cc2)CC1
InChIInChI=1S/C20H31N3O2/c1-2-19(16-24)22-13-11-21(12-14-22)15-17-5-7-18(8-6-17)20(25)23-9-3-4-10-23/h5-8,19,24H,2-4,9-16H2,1H3
InChIKeyGBHPWNNFNPBKCY-UHFFFAOYSA-N
XLogP1.81
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

(4-pentan-3-ylpiperazin-1-yl)-[4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methanone
CID 10323627
(4-ethylsulfanylphenyl)-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methanone
CID 110000381
4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]benzonitrile
CID 71988686
(4-chloro-3-methylphenyl)-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]methanone
CID 99776499
4-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]piperazine-1-sulfonamide
CID 134043084
[4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32641638
piperazin-1-yl-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 39284007
3-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-N-methylbenzamide
CID 111489703
1-[(4-methylphenyl)methyl]-4-pentan-3-ylpiperazine
CID 23935430
[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 35901272
[4-[(2R)-1-hydroxybutan-2-yl]piperazin-1-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone
CID 97237412
4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 51331648

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone (CID 111489787) is [4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone is CCC(CO)N1CCN(Cc2ccc(C(=O)N3CCCC3)cc2)CC1.
What is the InChIKey of [4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is GBHPWNNFNPBKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-2-19(16-24)22-13-11-21(12-14-22)15-17-5-7-18(8-6-17)20(25)23-9-3-4-10-23/h5-8,19,24H,2-4,9-16H2,1H3.
What are the key properties of [4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone?
[4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 345.49 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 111489787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).