1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol

C24H36N4O3 — CID 45203324

IUPAC1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
SMILESCOc1cc(CNCCc2cnccn2)ccc1OCC(O)CN(C)C1CCCCC1
InChIInChI=1S/C24H36N4O3/c1-28(21-6-4-3-5-7-21)17-22(29)18-31-23-9-8-19(14-24(23)30-2)15-25-11-10-20-16-26-12-13-27-20/h8-9,12-14,16,21-22,25,29H,3-7,10-11,15,17-18H2,1-2H3
InChIKeyCTFCVCCVGKRRCW-UHFFFAOYSA-N
MW428.58 g/mol
LogP2.82
Rot. Bonds12

About 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol

1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol (PubChem CID 45203324) has the molecular formula C24H36N4O3 and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
PubChem CID45203324
Molecular FormulaC24H36N4O3
Molecular Weight428.58 g/mol
Exact Mass428.28
IUPAC Name1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
SMILESCOc1cc(CNCCc2cnccn2)ccc1OCC(O)CN(C)C1CCCCC1
InChIInChI=1S/C24H36N4O3/c1-28(21-6-4-3-5-7-21)17-22(29)18-31-23-9-8-19(14-24(23)30-2)15-25-11-10-20-16-26-12-13-27-20/h8-9,12-14,16,21-22,25,29H,3-7,10-11,15,17-18H2,1-2H3
InChIKeyCTFCVCCVGKRRCW-UHFFFAOYSA-N
XLogP2.82
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol with MolForge

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Related Compounds

(2R)-1-(diethylamino)-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 26319779
1-(diethylamino)-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 45228760
(2R)-1-[cyclohexyl(methyl)amino]-3-[4-[(cyclopentylamino)methyl]-2-methoxyphenoxy]propan-2-ol
CID 42191908
1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[3-(2-methylimidazol-1-yl)propylamino]methyl]phenoxy]propan-2-ol
CID 45208785
1-(azocan-1-yl)-3-[2-methoxy-5-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 45197962
(2R)-1-(azocan-1-yl)-3-[2-methoxy-5-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 29152858
1-[cyclohexyl(methyl)amino]-3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45241948
1-[cyclohexyl(methyl)amino]-3-[4-[(dimethylamino)methyl]-2-methoxyphenoxy]propan-2-ol
CID 45251859
(2S)-1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]propan-2-ol
CID 42530651
4-[[[4-[(2S)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]-3-methoxyphenyl]methylamino]methyl]hepta-1,6-dien-4-ol
CID 42566976
(2S)-1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenoxy]propan-2-ol
CID 26402885
1-[2-methoxy-4-[(2-pyridin-3-ylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 45226604

Frequently Asked Questions

What is the IUPAC name of 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol?
The IUPAC name of 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol (CID 45203324) is 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol is COc1cc(CNCCc2cnccn2)ccc1OCC(O)CN(C)C1CCCCC1.
What is the InChIKey of 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol?
The InChIKey is CTFCVCCVGKRRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O3/c1-28(21-6-4-3-5-7-21)17-22(29)18-31-23-9-8-19(14-24(23)30-2)15-25-11-10-20-16-26-12-13-27-20/h8-9,12-14,16,21-22,25,29H,3-7,10-11,15,17-18H2,1-2H3.
What are the key properties of 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol?
1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol has a molecular weight of 428.58 g/mol, XLogP of 2.82, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 45203324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).