1-[[[4-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methylamino]methyl]cyclohexan-1-ol

C22H38N2O4 — CID 26402035

IUPAC1-[[[4-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methylamino]methyl]cyclohexan-1-ol
SMILESCCN(CC)C[C@H](O)COc1ccc(CNCC2(O)CCCCC2)cc1OC
InChIInChI=1S/C22H38N2O4/c1-4-24(5-2)15-19(25)16-28-20-10-9-18(13-21(20)27-3)14-23-17-22(26)11-7-6-8-12-22/h9-10,13,19,23,25-26H,4-8,11-12,14-17H2,1-3H3/t19-/m0/s1
InChIKeyZYUVBEOPAWQWAH-IBGZPJMESA-N
MW394.56 g/mol
LogP2.56
Rot. Bonds12

About 1-[[[4-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methylamino]methyl]cyclohexan-1-ol

1-[[[4-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methylamino]methyl]cyclohexan-1-ol (PubChem CID 26402035) has the molecular formula C22H38N2O4 and a molecular weight of 394.56 g/mol. Its IUPAC name is 1-[[[4-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methylamino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[[[4-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methylamino]methyl]cyclohexan-1-ol
PubChem CID26402035
Molecular FormulaC22H38N2O4
Molecular Weight394.56 g/mol
Exact Mass394.28
IUPAC Name1-[[[4-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methylamino]methyl]cyclohexan-1-ol
SMILESCCN(CC)C[C@H](O)COc1ccc(CNCC2(O)CCCCC2)cc1OC
InChIInChI=1S/C22H38N2O4/c1-4-24(5-2)15-19(25)16-28-20-10-9-18(13-21(20)27-3)14-23-17-22(26)11-7-6-8-12-22/h9-10,13,19,23,25-26H,4-8,11-12,14-17H2,1-3H3/t19-/m0/s1
InChIKeyZYUVBEOPAWQWAH-IBGZPJMESA-N
XLogP2.56
TPSA74.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[[[4-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methylamino]methyl]cyclohexan-1-ol with MolForge

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Related Compounds

(2S)-1-(diethylamino)-3-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol
CID 25482880
1-(diethylamino)-3-[2-methoxy-4-[(3-methoxypropylamino)methyl]phenoxy]propan-2-ol
CID 45238338
(2S)-1-(diethylamino)-3-[2-methoxy-4-[(2-phenylethylamino)methyl]phenoxy]propan-2-ol
CID 26406002
1-(diethylamino)-3-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45177902
1-[5-[(cyclobutylamino)methyl]-2-methoxyphenoxy]-3-(diethylamino)propan-2-ol
CID 45208012
1-(diethylamino)-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 45228760
(2R)-1-(diethylamino)-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 26319779
4-[[(1-hydroxycyclobutyl)methylamino]methyl]-2-methoxyphenol
CID 115978586
1-[[(3-methoxy-4-methylsulfanylphenyl)methylamino]methyl]cyclohexan-1-ol
CID 110922677
4-[5-[[(1-hydroxycyclohexyl)methylamino]methyl]-2-methoxyphenoxy]butanenitrile
CID 56823435
1-(diethylamino)-3-[4-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45229922
(2S)-1-(diethylamino)-3-[2-methoxy-5-[[(5-methylthiophen-2-yl)methylamino]methyl]phenoxy]propan-2-ol
CID 42528238

Frequently Asked Questions

What is the IUPAC name of 1-[[[4-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methylamino]methyl]cyclohexan-1-ol?
The IUPAC name of 1-[[[4-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methylamino]methyl]cyclohexan-1-ol (CID 26402035) is 1-[[[4-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methylamino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[[[4-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methylamino]methyl]cyclohexan-1-ol?
The canonical SMILES for 1-[[[4-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methylamino]methyl]cyclohexan-1-ol is CCN(CC)C[C@H](O)COc1ccc(CNCC2(O)CCCCC2)cc1OC.
What is the InChIKey of 1-[[[4-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methylamino]methyl]cyclohexan-1-ol?
The InChIKey is ZYUVBEOPAWQWAH-IBGZPJMESA-N. The full InChI is InChI=1S/C22H38N2O4/c1-4-24(5-2)15-19(25)16-28-20-10-9-18(13-21(20)27-3)14-23-17-22(26)11-7-6-8-12-22/h9-10,13,19,23,25-26H,4-8,11-12,14-17H2,1-3H3/t19-/m0/s1.
What are the key properties of 1-[[[4-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methylamino]methyl]cyclohexan-1-ol?
1-[[[4-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methylamino]methyl]cyclohexan-1-ol has a molecular weight of 394.56 g/mol, XLogP of 2.56, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[4-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methylamino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 26402035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).