4-[[[4-[(2S)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]-3-methoxyphenyl]methylamino]methyl]hepta-1,6-dien-4-ol

C26H42N2O4 — CID 42566976

IUPAC4-[[[4-[(2S)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]-3-methoxyphenyl]methylamino]methyl]hepta-1,6-dien-4-ol
SMILESC=CCC(O)(CC=C)CNCc1ccc(OC[C@@H](O)CN(C)C2CCCCC2)c(OC)c1
InChIInChI=1S/C26H42N2O4/c1-5-14-26(30,15-6-2)20-27-17-21-12-13-24(25(16-21)31-4)32-19-23(29)18-28(3)22-10-8-7-9-11-22/h5-6,12-13,16,22-23,27,29-30H,1-2,7-11,14-15,17-20H2,3-4H3/t23-/m0/s1
InChIKeyOXNAQDOJOZDSST-QHCPKHFHSA-N
MW446.63 g/mol
LogP3.67
Rot. Bonds15

About 4-[[[4-[(2S)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]-3-methoxyphenyl]methylamino]methyl]hepta-1,6-dien-4-ol

4-[[[4-[(2S)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]-3-methoxyphenyl]methylamino]methyl]hepta-1,6-dien-4-ol (PubChem CID 42566976) has the molecular formula C26H42N2O4 and a molecular weight of 446.63 g/mol. Its IUPAC name is 4-[[[4-[(2S)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]-3-methoxyphenyl]methylamino]methyl]hepta-1,6-dien-4-ol.

Molecular Properties

Compound Name4-[[[4-[(2S)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]-3-methoxyphenyl]methylamino]methyl]hepta-1,6-dien-4-ol
PubChem CID42566976
Molecular FormulaC26H42N2O4
Molecular Weight446.63 g/mol
Exact Mass446.31
IUPAC Name4-[[[4-[(2S)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]-3-methoxyphenyl]methylamino]methyl]hepta-1,6-dien-4-ol
SMILESC=CCC(O)(CC=C)CNCc1ccc(OC[C@@H](O)CN(C)C2CCCCC2)c(OC)c1
InChIInChI=1S/C26H42N2O4/c1-5-14-26(30,15-6-2)20-27-17-21-12-13-24(25(16-21)31-4)32-19-23(29)18-28(3)22-10-8-7-9-11-22/h5-6,12-13,16,22-23,27,29-30H,1-2,7-11,14-15,17-20H2,3-4H3/t23-/m0/s1
InChIKeyOXNAQDOJOZDSST-QHCPKHFHSA-N
XLogP3.67
TPSA74.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[[2-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]methylamino]methyl]hepta-1,6-dien-4-ol
CID 42355676
(2R)-1-[cyclohexyl(methyl)amino]-3-[4-[(cyclopentylamino)methyl]-2-methoxyphenoxy]propan-2-ol
CID 42191908
1-[(2S)-2-hydroxy-3-[4-[[(2-hydroxy-2-prop-2-enylpent-4-enyl)amino]methyl]-2-methoxyphenoxy]propyl]piperidin-4-ol
CID 26315056
1-[cyclohexyl(methyl)amino]-3-[4-[(dimethylamino)methyl]-2-methoxyphenoxy]propan-2-ol
CID 45251859
1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 45203324
1-[cyclohexyl(methyl)amino]-3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45241948
(2S)-1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
CID 97279782
1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[3-(2-methylimidazol-1-yl)propylamino]methyl]phenoxy]propan-2-ol
CID 45208785
(2R)-1-[cyclohexyl(methyl)amino]-3-[4-[[3-(dimethylamino)propyl-methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 42121468
1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol
CID 45176941
1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[methyl(3-methylbutyl)amino]methyl]phenoxy]propan-2-ol
CID 45252406
1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 45211468

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[(2S)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]-3-methoxyphenyl]methylamino]methyl]hepta-1,6-dien-4-ol?
The IUPAC name of 4-[[[4-[(2S)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]-3-methoxyphenyl]methylamino]methyl]hepta-1,6-dien-4-ol (CID 42566976) is 4-[[[4-[(2S)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]-3-methoxyphenyl]methylamino]methyl]hepta-1,6-dien-4-ol.
What is the SMILES notation for 4-[[[4-[(2S)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]-3-methoxyphenyl]methylamino]methyl]hepta-1,6-dien-4-ol?
The canonical SMILES for 4-[[[4-[(2S)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]-3-methoxyphenyl]methylamino]methyl]hepta-1,6-dien-4-ol is C=CCC(O)(CC=C)CNCc1ccc(OC[C@@H](O)CN(C)C2CCCCC2)c(OC)c1.
What is the InChIKey of 4-[[[4-[(2S)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]-3-methoxyphenyl]methylamino]methyl]hepta-1,6-dien-4-ol?
The InChIKey is OXNAQDOJOZDSST-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H42N2O4/c1-5-14-26(30,15-6-2)20-27-17-21-12-13-24(25(16-21)31-4)32-19-23(29)18-28(3)22-10-8-7-9-11-22/h5-6,12-13,16,22-23,27,29-30H,1-2,7-11,14-15,17-20H2,3-4H3/t23-/m0/s1.
What are the key properties of 4-[[[4-[(2S)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]-3-methoxyphenyl]methylamino]methyl]hepta-1,6-dien-4-ol?
4-[[[4-[(2S)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]-3-methoxyphenyl]methylamino]methyl]hepta-1,6-dien-4-ol has a molecular weight of 446.63 g/mol, XLogP of 3.67, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[(2S)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]-3-methoxyphenyl]methylamino]methyl]hepta-1,6-dien-4-ol is sourced from PubChem (CID 42566976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).