(2S)-1-[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperazin-1-yl]-3-methoxypropan-2-ol

C18H27ClN2O2 — CID 51599121

IUPAC(2S)-1-[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperazin-1-yl]-3-methoxypropan-2-ol
SMILESCOC[C@@H](O)CN1CCN(CC2(c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C18H27ClN2O2/c1-23-13-17(22)12-20-8-10-21(11-9-20)14-18(6-7-18)15-2-4-16(19)5-3-15/h2-5,17,22H,6-14H2,1H3/t17-/m0/s1
InChIKeyIZKSTZYVPZSGAC-KRWDZBQOSA-N
MW338.88 g/mol
LogP2.00
Rot. Bonds7

About (2S)-1-[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperazin-1-yl]-3-methoxypropan-2-ol

(2S)-1-[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperazin-1-yl]-3-methoxypropan-2-ol (PubChem CID 51599121) has the molecular formula C18H27ClN2O2 and a molecular weight of 338.88 g/mol. Its IUPAC name is (2S)-1-[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperazin-1-yl]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperazin-1-yl]-3-methoxypropan-2-ol
PubChem CID51599121
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC Name(2S)-1-[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperazin-1-yl]-3-methoxypropan-2-ol
SMILESCOC[C@@H](O)CN1CCN(CC2(c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C18H27ClN2O2/c1-23-13-17(22)12-20-8-10-21(11-9-20)14-18(6-7-18)15-2-4-16(19)5-3-15/h2-5,17,22H,6-14H2,1H3/t17-/m0/s1
InChIKeyIZKSTZYVPZSGAC-KRWDZBQOSA-N
XLogP2.00
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperazin-1-yl]-3-methoxypropan-2-ol with MolForge

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Related Compounds

1-[4-(2-hydroxy-3-methoxypropyl)piperazin-1-yl]-3-methoxypropan-2-ol
CID 13310876
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 3583119
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 19133200
(2S)-1-[bis(4-chlorophenyl)methoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 7746000
3-[[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperazin-1-yl]methyl]-4-methyl-1,2,5-oxadiazole
CID 16673944
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 71960280
1-(4-chlorophenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3747847
(2S)-1-[bis(4-chlorophenyl)methoxy]-3-piperidin-1-ylpropan-2-ol
CID 2321616
(2R)-1-methoxy-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 7108149
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-methoxypropan-2-ol
CID 58891222
(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-chlorophenoxy)propan-2-ol
CID 1325536
(2R)-1-methoxy-3-[(3S)-3-methyl-3-phenylpiperidin-1-yl]propan-2-ol
CID 99103988

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperazin-1-yl]-3-methoxypropan-2-ol?
The IUPAC name of (2S)-1-[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperazin-1-yl]-3-methoxypropan-2-ol (CID 51599121) is (2S)-1-[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperazin-1-yl]-3-methoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperazin-1-yl]-3-methoxypropan-2-ol?
The canonical SMILES for (2S)-1-[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperazin-1-yl]-3-methoxypropan-2-ol is COC[C@@H](O)CN1CCN(CC2(c3ccc(Cl)cc3)CC2)CC1.
What is the InChIKey of (2S)-1-[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperazin-1-yl]-3-methoxypropan-2-ol?
The InChIKey is IZKSTZYVPZSGAC-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H27ClN2O2/c1-23-13-17(22)12-20-8-10-21(11-9-20)14-18(6-7-18)15-2-4-16(19)5-3-15/h2-5,17,22H,6-14H2,1H3/t17-/m0/s1.
What are the key properties of (2S)-1-[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperazin-1-yl]-3-methoxypropan-2-ol?
(2S)-1-[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperazin-1-yl]-3-methoxypropan-2-ol has a molecular weight of 338.88 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperazin-1-yl]-3-methoxypropan-2-ol is sourced from PubChem (CID 51599121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).