2-[1-(3-methylbutyl)-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol

C21H37N3OS — CID 45175451

IUPAC2-[1-(3-methylbutyl)-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol
SMILESCC(C)CCN1CCN(Cc2ccc(CN3CCCC3)s2)CC1CCO
InChIInChI=1S/C21H37N3OS/c1-18(2)7-11-24-13-12-23(15-19(24)8-14-25)17-21-6-5-20(26-21)16-22-9-3-4-10-22/h5-6,18-19,25H,3-4,7-17H2,1-2H3
InChIKeyRBMNDXYGGMWDPI-UHFFFAOYSA-N
MW379.61 g/mol
LogP3.26
Rot. Bonds9

About 2-[1-(3-methylbutyl)-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol

2-[1-(3-methylbutyl)-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol (PubChem CID 45175451) has the molecular formula C21H37N3OS and a molecular weight of 379.61 g/mol. Its IUPAC name is 2-[1-(3-methylbutyl)-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[1-(3-methylbutyl)-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol
PubChem CID45175451
Molecular FormulaC21H37N3OS
Molecular Weight379.61 g/mol
Exact Mass379.27
IUPAC Name2-[1-(3-methylbutyl)-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol
SMILESCC(C)CCN1CCN(Cc2ccc(CN3CCCC3)s2)CC1CCO
InChIInChI=1S/C21H37N3OS/c1-18(2)7-11-24-13-12-23(15-19(24)8-14-25)17-21-6-5-20(26-21)16-22-9-3-4-10-22/h5-6,18-19,25H,3-4,7-17H2,1-2H3
InChIKeyRBMNDXYGGMWDPI-UHFFFAOYSA-N
XLogP3.26
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.61
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-(3-methylbutyl)-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2S)-1-(3-methylbutyl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol
CID 30722484
2-[4-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-(3-methylbutyl)piperazin-2-yl]ethanol
CID 45204394
2-[(2R)-1-(3-methylbutyl)-4-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethanol
CID 98591177
2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol
CID 98583956
2-[(2S)-1-[(3-methoxyphenyl)methyl]-4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol
CID 30675412
2-[(2R)-1-(3-methylbutyl)-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol
CID 93233357
2-[(2S)-1-(3-methylbutyl)-4-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 29208638
2-[4-[(2,3-dimethoxyphenyl)methyl]-1-(3-methylbutyl)piperazin-2-yl]ethanol
CID 45201049
1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl]phenyl]ethanone
CID 29029320
2-[4-(1H-indol-3-ylmethyl)-1-(3-methylbutyl)piperazin-2-yl]ethanol
CID 45239360
2-[(2R)-1-[(2-methylphenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol
CID 98586577
2-[(2S)-1-(3-methylbutyl)-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol
CID 51627138

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylbutyl)-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[1-(3-methylbutyl)-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol (CID 45175451) is 2-[1-(3-methylbutyl)-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[1-(3-methylbutyl)-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[1-(3-methylbutyl)-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol is CC(C)CCN1CCN(Cc2ccc(CN3CCCC3)s2)CC1CCO.
What is the InChIKey of 2-[1-(3-methylbutyl)-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol?
The InChIKey is RBMNDXYGGMWDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3OS/c1-18(2)7-11-24-13-12-23(15-19(24)8-14-25)17-21-6-5-20(26-21)16-22-9-3-4-10-22/h5-6,18-19,25H,3-4,7-17H2,1-2H3.
What are the key properties of 2-[1-(3-methylbutyl)-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol?
2-[1-(3-methylbutyl)-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol has a molecular weight of 379.61 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylbutyl)-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 45175451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).