(2S)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol

C29H36N2O2 — CID 124718785

IUPAC(2S)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol
SMILESCc1cccc(N2CCN(C[C@H](O)CO[C@@H](c3ccccc3)c3ccccc3C)C[C@H]2C)c1
InChIInChI=1S/C29H36N2O2/c1-22-10-9-14-26(18-22)31-17-16-30(19-24(31)3)20-27(32)21-33-29(25-12-5-4-6-13-25)28-15-8-7-11-23(28)2/h4-15,18,24,27,29,32H,16-17,19-21H2,1-3H3/t24-,27+,29+/m1/s1
InChIKeyDSZYVPQRNAHHSZ-QXGAZULMSA-N
MW444.62 g/mol
LogP4.98
Rot. Bonds8

About (2S)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol

(2S)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol (PubChem CID 124718785) has the molecular formula C29H36N2O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is (2S)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol
PubChem CID124718785
Molecular FormulaC29H36N2O2
Molecular Weight444.62 g/mol
Exact Mass444.28
IUPAC Name(2S)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol
SMILESCc1cccc(N2CCN(C[C@H](O)CO[C@@H](c3ccccc3)c3ccccc3C)C[C@H]2C)c1
InChIInChI=1S/C29H36N2O2/c1-22-10-9-14-26(18-22)31-17-16-30(19-24(31)3)20-27(32)21-33-29(25-12-5-4-6-13-25)28-15-8-7-11-23(28)2/h4-15,18,24,27,29,32H,16-17,19-21H2,1-3H3/t24-,27+,29+/m1/s1
InChIKeyDSZYVPQRNAHHSZ-QXGAZULMSA-N
XLogP4.98
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-2-hydroxy-3-[(R)-(2-methylphenyl)-phenylmethoxy]propyl]isoindole-1,3-dione
CID 31563617
2-[[4-[2-hydroxy-3-[(2-methylphenyl)-phenylmethoxy]propyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135914783
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-[bis(4-chlorophenyl)methoxy]propan-2-ol
CID 98291992
(2R)-1-benzhydryloxy-3-(4-benzylpiperazin-1-yl)propan-2-ol
CID 7746132
1-benzhydryloxy-3-(4-benzylpiperazin-1-yl)propan-2-ol
CID 4224882
(2S)-1-(benzimidazol-1-yl)-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol
CID 51545092
1-benzhydryloxy-3-(3-methylmorpholin-4-yl)propan-2-ol
CID 110888215
2-[(2R)-2-hydroxy-3-[(R)-(2-methylphenyl)-phenylmethoxy]propyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 31579899
1-benzhydryloxy-3-[2-(3-fluorophenyl)morpholin-4-yl]propan-2-ol
CID 138958979
1-benzhydryloxy-3-[2-(3,4-difluorophenyl)morpholin-4-yl]propan-2-ol
CID 138959078
5,5-diethyl-3-[(2R)-2-hydroxy-3-[(S)-(2-methylphenyl)-phenylmethoxy]propyl]imidazolidine-2,4-dione
CID 31571826
1-ethoxy-3-[4-(3-methylphenyl)piperazin-1-yl]propan-2-ol
CID 63933549

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol?
The IUPAC name of (2S)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol (CID 124718785) is (2S)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol?
The canonical SMILES for (2S)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol is Cc1cccc(N2CCN(C[C@H](O)CO[C@@H](c3ccccc3)c3ccccc3C)C[C@H]2C)c1.
What is the InChIKey of (2S)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol?
The InChIKey is DSZYVPQRNAHHSZ-QXGAZULMSA-N. The full InChI is InChI=1S/C29H36N2O2/c1-22-10-9-14-26(18-22)31-17-16-30(19-24(31)3)20-27(32)21-33-29(25-12-5-4-6-13-25)28-15-8-7-11-23(28)2/h4-15,18,24,27,29,32H,16-17,19-21H2,1-3H3/t24-,27+,29+/m1/s1.
What are the key properties of (2S)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol?
(2S)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol has a molecular weight of 444.62 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol is sourced from PubChem (CID 124718785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).