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

C21H35N3O2 — CID 97274159

IUPAC(2R)-1-[3-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
SMILESCCN1CCN(C[C@@H](O)COc2cccc(CN(C)CC3CC3)c2)CC1
InChIInChI=1S/C21H35N3O2/c1-3-23-9-11-24(12-10-23)16-20(25)17-26-21-6-4-5-19(13-21)15-22(2)14-18-7-8-18/h4-6,13,18,20,25H,3,7-12,14-17H2,1-2H3/t20-/m1/s1
InChIKeyWCMSBKOYJMVXRU-HXUWFJFHSA-N
MW361.53 g/mol
LogP1.91
Rot. Bonds10

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

(2R)-1-[3-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol (PubChem CID 97274159) has the molecular formula C21H35N3O2 and a molecular weight of 361.53 g/mol. Its IUPAC name is (2R)-1-[3-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[3-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
PubChem CID97274159
Molecular FormulaC21H35N3O2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC Name(2R)-1-[3-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
SMILESCCN1CCN(C[C@@H](O)COc2cccc(CN(C)CC3CC3)c2)CC1
InChIInChI=1S/C21H35N3O2/c1-3-23-9-11-24(12-10-23)16-20(25)17-26-21-6-4-5-19(13-21)15-22(2)14-18-7-8-18/h4-6,13,18,20,25H,3,7-12,14-17H2,1-2H3/t20-/m1/s1
InChIKeyWCMSBKOYJMVXRU-HXUWFJFHSA-N
XLogP1.91
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-(4-ethylpiperazin-1-yl)-3-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenoxy]propan-2-ol
CID 45208391
1-[3-[[3-cyclopentylpropyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 45195045
(2S)-1-[4-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 97274554
(2R)-1-[4-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 97274555
1-(4-ethylpiperazin-1-yl)-3-[3-[[furan-3-ylmethyl(methyl)amino]methyl]phenoxy]propan-2-ol
CID 72863257
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
(2S)-1-(4-ethylpiperazin-1-yl)-3-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 92641169
1-(azepan-1-yl)-3-[3-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]phenoxy]propan-2-ol
CID 45204138
1-[3-[[dicyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 45206262
methyl 1-[2-hydroxy-3-[3-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]propyl]piperidine-4-carboxylate
CID 45190866
1-(azepan-1-yl)-3-[3-[[methyl(2-morpholin-4-ylethyl)amino]methyl]phenoxy]propan-2-ol
CID 45207449

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol?
The IUPAC name of (2R)-1-[3-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol (CID 97274159) is (2R)-1-[3-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-[3-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for (2R)-1-[3-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol is CCN1CCN(C[C@@H](O)COc2cccc(CN(C)CC3CC3)c2)CC1.
What is the InChIKey of (2R)-1-[3-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol?
The InChIKey is WCMSBKOYJMVXRU-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H35N3O2/c1-3-23-9-11-24(12-10-23)16-20(25)17-26-21-6-4-5-19(13-21)15-22(2)14-18-7-8-18/h4-6,13,18,20,25H,3,7-12,14-17H2,1-2H3/t20-/m1/s1.
What are the key properties of (2R)-1-[3-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol?
(2R)-1-[3-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol has a molecular weight of 361.53 g/mol, XLogP of 1.91, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 97274159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).