(2S)-1-[bis(4-methoxyphenyl)methoxy]-3-[2-(cyclohexen-1-yl)ethylamino]propan-2-ol

C26H35NO4 — CID 2093316

IUPAC(2S)-1-[bis(4-methoxyphenyl)methoxy]-3-[2-(cyclohexen-1-yl)ethylamino]propan-2-ol
SMILESCOc1ccc(C(OC[C@@H](O)CNCCC2=CCCCC2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H35NO4/c1-29-24-12-8-21(9-13-24)26(22-10-14-25(30-2)15-11-22)31-19-23(28)18-27-17-16-20-6-4-3-5-7-20/h6,8-15,23,26-28H,3-5,7,16-19H2,1-2H3/t23-/m0/s1
InChIKeyBFKHWMWJPBLMHI-QHCPKHFHSA-N
MW425.57 g/mol
LogP4.65
Rot. Bonds12

About (2S)-1-[bis(4-methoxyphenyl)methoxy]-3-[2-(cyclohexen-1-yl)ethylamino]propan-2-ol

(2S)-1-[bis(4-methoxyphenyl)methoxy]-3-[2-(cyclohexen-1-yl)ethylamino]propan-2-ol (PubChem CID 2093316) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is (2S)-1-[bis(4-methoxyphenyl)methoxy]-3-[2-(cyclohexen-1-yl)ethylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[bis(4-methoxyphenyl)methoxy]-3-[2-(cyclohexen-1-yl)ethylamino]propan-2-ol
PubChem CID2093316
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Name(2S)-1-[bis(4-methoxyphenyl)methoxy]-3-[2-(cyclohexen-1-yl)ethylamino]propan-2-ol
SMILESCOc1ccc(C(OC[C@@H](O)CNCCC2=CCCCC2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H35NO4/c1-29-24-12-8-21(9-13-24)26(22-10-14-25(30-2)15-11-22)31-19-23(28)18-27-17-16-20-6-4-3-5-7-20/h6,8-15,23,26-28H,3-5,7,16-19H2,1-2H3/t23-/m0/s1
InChIKeyBFKHWMWJPBLMHI-QHCPKHFHSA-N
XLogP4.65
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(cyclohexen-1-yl)ethylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 60634630
1-[bis(4-methoxyphenyl)methoxy]-3-[2-(dimethylamino)ethylamino]propan-2-ol
CID 4851497
N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxyphenyl)butan-2-amine
CID 5147026
1-[2-(cyclohexen-1-yl)ethylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 60634710
N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]oxamide
CID 44998295
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyphenoxy)propanamide
CID 925253
1-[2-(cyclopenten-1-yl)ethylamino]-3-(cyclopropylmethoxy)propan-2-ol
CID 106174220
N-[2-(cyclohexen-1-yl)ethyl]-N'-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30631368
1-(4-chlorophenyl)-2-[2-(cyclopenten-1-yl)ethylamino]ethanol
CID 114153912
2-(cyclohexen-1-yl)-1-(4-methoxyphenyl)ethanamine
CID 116661110
1-[2-(cyclopenten-1-yl)ethylamino]-3-(diethylamino)propan-2-ol
CID 106173796
2-[[2-(cyclopenten-1-yl)ethylamino]methyl]-4-methoxyphenol
CID 103923815

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[bis(4-methoxyphenyl)methoxy]-3-[2-(cyclohexen-1-yl)ethylamino]propan-2-ol?
The IUPAC name of (2S)-1-[bis(4-methoxyphenyl)methoxy]-3-[2-(cyclohexen-1-yl)ethylamino]propan-2-ol (CID 2093316) is (2S)-1-[bis(4-methoxyphenyl)methoxy]-3-[2-(cyclohexen-1-yl)ethylamino]propan-2-ol.
What is the SMILES notation for (2S)-1-[bis(4-methoxyphenyl)methoxy]-3-[2-(cyclohexen-1-yl)ethylamino]propan-2-ol?
The canonical SMILES for (2S)-1-[bis(4-methoxyphenyl)methoxy]-3-[2-(cyclohexen-1-yl)ethylamino]propan-2-ol is COc1ccc(C(OC[C@@H](O)CNCCC2=CCCCC2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (2S)-1-[bis(4-methoxyphenyl)methoxy]-3-[2-(cyclohexen-1-yl)ethylamino]propan-2-ol?
The InChIKey is BFKHWMWJPBLMHI-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H35NO4/c1-29-24-12-8-21(9-13-24)26(22-10-14-25(30-2)15-11-22)31-19-23(28)18-27-17-16-20-6-4-3-5-7-20/h6,8-15,23,26-28H,3-5,7,16-19H2,1-2H3/t23-/m0/s1.
What are the key properties of (2S)-1-[bis(4-methoxyphenyl)methoxy]-3-[2-(cyclohexen-1-yl)ethylamino]propan-2-ol?
(2S)-1-[bis(4-methoxyphenyl)methoxy]-3-[2-(cyclohexen-1-yl)ethylamino]propan-2-ol has a molecular weight of 425.57 g/mol, XLogP of 4.65, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[bis(4-methoxyphenyl)methoxy]-3-[2-(cyclohexen-1-yl)ethylamino]propan-2-ol is sourced from PubChem (CID 2093316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).