1-[3-[[3-cyclopentylpropyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol

C25H43N3O2 — CID 45195045

IUPAC1-[3-[[3-cyclopentylpropyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
SMILESCCN1CCN(CC(O)COc2cccc(CN(C)CCCC3CCCC3)c2)CC1
InChIInChI=1S/C25H43N3O2/c1-3-27-14-16-28(17-15-27)20-24(29)21-30-25-12-6-10-23(18-25)19-26(2)13-7-11-22-8-4-5-9-22/h6,10,12,18,22,24,29H,3-5,7-9,11,13-17,19-21H2,1-2H3
InChIKeyQSWUESUKCALHPY-UHFFFAOYSA-N
MW417.64 g/mol
LogP3.47
Rot. Bonds12

About 1-[3-[[3-cyclopentylpropyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol

1-[3-[[3-cyclopentylpropyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol (PubChem CID 45195045) has the molecular formula C25H43N3O2 and a molecular weight of 417.64 g/mol. Its IUPAC name is 1-[3-[[3-cyclopentylpropyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[3-[[3-cyclopentylpropyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
PubChem CID45195045
Molecular FormulaC25H43N3O2
Molecular Weight417.64 g/mol
Exact Mass417.34
IUPAC Name1-[3-[[3-cyclopentylpropyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
SMILESCCN1CCN(CC(O)COc2cccc(CN(C)CCCC3CCCC3)c2)CC1
InChIInChI=1S/C25H43N3O2/c1-3-27-14-16-28(17-15-27)20-24(29)21-30-25-12-6-10-23(18-25)19-26(2)13-7-11-22-8-4-5-9-22/h6,10,12,18,22,24,29H,3-5,7-9,11,13-17,19-21H2,1-2H3
InChIKeyQSWUESUKCALHPY-UHFFFAOYSA-N
XLogP3.47
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.64
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-[[3-cyclopentylpropyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol with MolForge

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Related Compounds

(2R)-1-[3-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 97274159
1-(4-ethylpiperazin-1-yl)-3-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenoxy]propan-2-ol
CID 45208391
1-(4-ethylpiperazin-1-yl)-3-[3-[[furan-3-ylmethyl(methyl)amino]methyl]phenoxy]propan-2-ol
CID 72863257
1-(azepan-1-yl)-3-[3-[[methyl(2-morpholin-4-ylethyl)amino]methyl]phenoxy]propan-2-ol
CID 45207449
methyl 1-[3-[3-[(3-cyclopentylpropylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 70785884
2-[[3-[(2R)-3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl-methylamino]-N-methylacetamide
CID 97273675
1-(azepan-1-yl)-3-[3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenoxy]propan-2-ol
CID 72930833
1-[cyclohexyl(methyl)amino]-3-[3-[(4-ethylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45211246
4-[[3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]methylamino]cyclohexan-1-ol
CID 45188341
(2R)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
CID 737489
1-(azepan-1-yl)-3-[3-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]phenoxy]propan-2-ol
CID 45204138
(2S)-1-(4-ethylpiperazin-1-yl)-3-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 92641169

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-cyclopentylpropyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol?
The IUPAC name of 1-[3-[[3-cyclopentylpropyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol (CID 45195045) is 1-[3-[[3-cyclopentylpropyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[3-[[3-cyclopentylpropyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for 1-[3-[[3-cyclopentylpropyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol is CCN1CCN(CC(O)COc2cccc(CN(C)CCCC3CCCC3)c2)CC1.
What is the InChIKey of 1-[3-[[3-cyclopentylpropyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol?
The InChIKey is QSWUESUKCALHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N3O2/c1-3-27-14-16-28(17-15-27)20-24(29)21-30-25-12-6-10-23(18-25)19-26(2)13-7-11-22-8-4-5-9-22/h6,10,12,18,22,24,29H,3-5,7-9,11,13-17,19-21H2,1-2H3.
What are the key properties of 1-[3-[[3-cyclopentylpropyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol?
1-[3-[[3-cyclopentylpropyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol has a molecular weight of 417.64 g/mol, XLogP of 3.47, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-cyclopentylpropyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 45195045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).