trans-(3R,6S)-3-methyl-2-[(4-methylpiperazin-1-yl)-phenylmethyl]-6-propan-2-ylcyclohexan-1-ol

C22H36N2O — CID 10246930

IUPACtrans-(3R,6S)-3-methyl-2-[(4-methylpiperazin-1-yl)-phenylmethyl]-6-propan-2-ylcyclohexan-1-ol
SMILESCC(C)[C@@H]1CC[C@@H](C)C(C(c2ccccc2)N2CCN(C)CC2)C1O
InChIInChI=1S/C22H36N2O/c1-16(2)19-11-10-17(3)20(22(19)25)21(18-8-6-5-7-9-18)24-14-12-23(4)13-15-24/h5-9,16-17,19-22,25H,10-15H2,1-4H3/t17-,19+,20?,21?,22?/m1/s1
InChIKeyYCXUADVTUIPNFT-YWRHZODISA-N
MW344.54 g/mol
LogP3.65
Rot. Bonds4

About trans-(3R,6S)-3-methyl-2-[(4-methylpiperazin-1-yl)-phenylmethyl]-6-propan-2-ylcyclohexan-1-ol

trans-(3R,6S)-3-methyl-2-[(4-methylpiperazin-1-yl)-phenylmethyl]-6-propan-2-ylcyclohexan-1-ol (PubChem CID 10246930) has the molecular formula C22H36N2O and a molecular weight of 344.54 g/mol. Its IUPAC name is trans-(3R,6S)-3-methyl-2-[(4-methylpiperazin-1-yl)-phenylmethyl]-6-propan-2-ylcyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(3R,6S)-3-methyl-2-[(4-methylpiperazin-1-yl)-phenylmethyl]-6-propan-2-ylcyclohexan-1-ol
PubChem CID10246930
Molecular FormulaC22H36N2O
Molecular Weight344.54 g/mol
Exact Mass344.28
IUPAC Nametrans-(3R,6S)-3-methyl-2-[(4-methylpiperazin-1-yl)-phenylmethyl]-6-propan-2-ylcyclohexan-1-ol
SMILESCC(C)[C@@H]1CC[C@@H](C)C(C(c2ccccc2)N2CCN(C)CC2)C1O
InChIInChI=1S/C22H36N2O/c1-16(2)19-11-10-17(3)20(22(19)25)21(18-8-6-5-7-9-18)24-14-12-23(4)13-15-24/h5-9,16-17,19-22,25H,10-15H2,1-4H3/t17-,19+,20?,21?,22?/m1/s1
InChIKeyYCXUADVTUIPNFT-YWRHZODISA-N
XLogP3.65
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.54
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(3R,6S)-3-methyl-2-[(4-methylpiperazin-1-yl)-phenylmethyl]-6-propan-2-ylcyclohexan-1-ol?
The IUPAC name of trans-(3R,6S)-3-methyl-2-[(4-methylpiperazin-1-yl)-phenylmethyl]-6-propan-2-ylcyclohexan-1-ol (CID 10246930) is trans-(3R,6S)-3-methyl-2-[(4-methylpiperazin-1-yl)-phenylmethyl]-6-propan-2-ylcyclohexan-1-ol.
What is the SMILES notation for trans-(3R,6S)-3-methyl-2-[(4-methylpiperazin-1-yl)-phenylmethyl]-6-propan-2-ylcyclohexan-1-ol?
The canonical SMILES for trans-(3R,6S)-3-methyl-2-[(4-methylpiperazin-1-yl)-phenylmethyl]-6-propan-2-ylcyclohexan-1-ol is CC(C)[C@@H]1CC[C@@H](C)C(C(c2ccccc2)N2CCN(C)CC2)C1O.
What is the InChIKey of trans-(3R,6S)-3-methyl-2-[(4-methylpiperazin-1-yl)-phenylmethyl]-6-propan-2-ylcyclohexan-1-ol?
The InChIKey is YCXUADVTUIPNFT-YWRHZODISA-N. The full InChI is InChI=1S/C22H36N2O/c1-16(2)19-11-10-17(3)20(22(19)25)21(18-8-6-5-7-9-18)24-14-12-23(4)13-15-24/h5-9,16-17,19-22,25H,10-15H2,1-4H3/t17-,19+,20?,21?,22?/m1/s1.
What are the key properties of trans-(3R,6S)-3-methyl-2-[(4-methylpiperazin-1-yl)-phenylmethyl]-6-propan-2-ylcyclohexan-1-ol?
trans-(3R,6S)-3-methyl-2-[(4-methylpiperazin-1-yl)-phenylmethyl]-6-propan-2-ylcyclohexan-1-ol has a molecular weight of 344.54 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,6S)-3-methyl-2-[(4-methylpiperazin-1-yl)-phenylmethyl]-6-propan-2-ylcyclohexan-1-ol is sourced from PubChem (CID 10246930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).