[2-(hydroxymethyl)-3-methoxy-5-[[4-(3-methylcyclohexyl)piperazin-1-yl]methyl]phenyl]methanol

C21H34N2O3 — CID 170088974

IUPAC[2-(hydroxymethyl)-3-methoxy-5-[[4-(3-methylcyclohexyl)piperazin-1-yl]methyl]phenyl]methanol
SMILESCOc1cc(CN2CCN(C3CCCC(C)C3)CC2)cc(CO)c1CO
InChIInChI=1S/C21H34N2O3/c1-16-4-3-5-19(10-16)23-8-6-22(7-9-23)13-17-11-18(14-24)20(15-25)21(12-17)26-2/h11-12,16,19,24-25H,3-10,13-15H2,1-2H3
InChIKeySNZSAVUDWZELGS-UHFFFAOYSA-N
MW362.51 g/mol
LogP2.38
Rot. Bonds6

About [2-(hydroxymethyl)-3-methoxy-5-[[4-(3-methylcyclohexyl)piperazin-1-yl]methyl]phenyl]methanol

[2-(hydroxymethyl)-3-methoxy-5-[[4-(3-methylcyclohexyl)piperazin-1-yl]methyl]phenyl]methanol (PubChem CID 170088974) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-methoxy-5-[[4-(3-methylcyclohexyl)piperazin-1-yl]methyl]phenyl]methanol.

Molecular Properties

Compound Name[2-(hydroxymethyl)-3-methoxy-5-[[4-(3-methylcyclohexyl)piperazin-1-yl]methyl]phenyl]methanol
PubChem CID170088974
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC Name[2-(hydroxymethyl)-3-methoxy-5-[[4-(3-methylcyclohexyl)piperazin-1-yl]methyl]phenyl]methanol
SMILESCOc1cc(CN2CCN(C3CCCC(C)C3)CC2)cc(CO)c1CO
InChIInChI=1S/C21H34N2O3/c1-16-4-3-5-19(10-16)23-8-6-22(7-9-23)13-17-11-18(14-24)20(15-25)21(12-17)26-2/h11-12,16,19,24-25H,3-10,13-15H2,1-2H3
InChIKeySNZSAVUDWZELGS-UHFFFAOYSA-N
XLogP2.38
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S,3R)-3-methylcyclohexyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine
CID 1131768
1-[(3,4-dimethoxyphenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid
CID 90483881
1-[(2,4-dimethoxyphenyl)methyl]-4-[(1S,3S)-3-methylcyclohexyl]piperazine
CID 831606
1-[(3-methoxyphenyl)methyl]-4-[(1S,3S)-3-methylcyclohexyl]piperazine
CID 786304
1-[(1R,3R)-3-methylcyclohexyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 1148348
1-benzyl-4-[(1R,3S)-3-methylcyclohexyl]piperazine
CID 784492
1-[(4-ethylphenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine
CID 1341022
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R,3S)-3-methylcyclohexyl]piperazine
CID 764113
1-[(2,3-dimethoxyphenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid
CID 17366738
1-[(3-chlorophenyl)methyl]-4-[(1S,3S)-3-methylcyclohexyl]piperazine
CID 7108986
1-[(1R,3S)-3-methylcyclohexyl]-4-(pyridin-3-ylmethyl)piperazine
CID 828666
1-[(1R,3S)-3-methylcyclohexyl]-4-(pyridin-2-ylmethyl)piperazine
CID 787081

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3-methoxy-5-[[4-(3-methylcyclohexyl)piperazin-1-yl]methyl]phenyl]methanol?
The IUPAC name of [2-(hydroxymethyl)-3-methoxy-5-[[4-(3-methylcyclohexyl)piperazin-1-yl]methyl]phenyl]methanol (CID 170088974) is [2-(hydroxymethyl)-3-methoxy-5-[[4-(3-methylcyclohexyl)piperazin-1-yl]methyl]phenyl]methanol.
What is the SMILES notation for [2-(hydroxymethyl)-3-methoxy-5-[[4-(3-methylcyclohexyl)piperazin-1-yl]methyl]phenyl]methanol?
The canonical SMILES for [2-(hydroxymethyl)-3-methoxy-5-[[4-(3-methylcyclohexyl)piperazin-1-yl]methyl]phenyl]methanol is COc1cc(CN2CCN(C3CCCC(C)C3)CC2)cc(CO)c1CO.
What is the InChIKey of [2-(hydroxymethyl)-3-methoxy-5-[[4-(3-methylcyclohexyl)piperazin-1-yl]methyl]phenyl]methanol?
The InChIKey is SNZSAVUDWZELGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O3/c1-16-4-3-5-19(10-16)23-8-6-22(7-9-23)13-17-11-18(14-24)20(15-25)21(12-17)26-2/h11-12,16,19,24-25H,3-10,13-15H2,1-2H3.
What are the key properties of [2-(hydroxymethyl)-3-methoxy-5-[[4-(3-methylcyclohexyl)piperazin-1-yl]methyl]phenyl]methanol?
[2-(hydroxymethyl)-3-methoxy-5-[[4-(3-methylcyclohexyl)piperazin-1-yl]methyl]phenyl]methanol has a molecular weight of 362.51 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-3-methoxy-5-[[4-(3-methylcyclohexyl)piperazin-1-yl]methyl]phenyl]methanol is sourced from PubChem (CID 170088974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).