1-[4-[(cycloheptylamino)methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol

C24H41N3O3 — CID 45239803

IUPAC1-[4-[(cycloheptylamino)methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
SMILESCCN1CCN(CC(O)COc2ccc(CNC3CCCCCC3)cc2OC)CC1
InChIInChI=1S/C24H41N3O3/c1-3-26-12-14-27(15-13-26)18-22(28)19-30-23-11-10-20(16-24(23)29-2)17-25-21-8-6-4-5-7-9-21/h10-11,16,21-22,25,28H,3-9,12-15,17-19H2,1-2H3
InChIKeyKZQOSMZXNOIAGR-UHFFFAOYSA-N
MW419.61 g/mol
LogP2.88
Rot. Bonds10

About 1-[4-[(cycloheptylamino)methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol

1-[4-[(cycloheptylamino)methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol (PubChem CID 45239803) has the molecular formula C24H41N3O3 and a molecular weight of 419.61 g/mol. Its IUPAC name is 1-[4-[(cycloheptylamino)methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[4-[(cycloheptylamino)methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
PubChem CID45239803
Molecular FormulaC24H41N3O3
Molecular Weight419.61 g/mol
Exact Mass419.31
IUPAC Name1-[4-[(cycloheptylamino)methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
SMILESCCN1CCN(CC(O)COc2ccc(CNC3CCCCCC3)cc2OC)CC1
InChIInChI=1S/C24H41N3O3/c1-3-26-12-14-27(15-13-26)18-22(28)19-30-23-11-10-20(16-24(23)29-2)17-25-21-8-6-4-5-7-9-21/h10-11,16,21-22,25,28H,3-9,12-15,17-19H2,1-2H3
InChIKeyKZQOSMZXNOIAGR-UHFFFAOYSA-N
XLogP2.88
TPSA57.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(cycloheptylamino)methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol with MolForge

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Related Compounds

(2R)-1-[4-[(cyclohexylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 25297739
1-[5-[(cyclopropylamino)methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45248809
4-[[3-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-4-methoxyphenyl]methylamino]cyclohexan-1-ol
CID 26327292
1-(azocan-1-yl)-3-[2-methoxy-5-[[(1-propylpiperidin-4-yl)amino]methyl]phenoxy]propan-2-ol
CID 45247292
1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 45208013
(2S)-1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 29210535
1-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 72892821
(2R)-1-[4-[(cyclohexylmethylamino)methyl]-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol
CID 28872431
(2R)-1-[cyclohexyl(methyl)amino]-3-[4-[(cyclopentylamino)methyl]-2-methoxyphenoxy]propan-2-ol
CID 42191908
1-[2-methoxy-4-[[(1-methylpiperidin-4-yl)methylamino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45201700
1-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol
CID 45224693
1-[4-(ethylaminomethyl)-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol
CID 45240559

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(cycloheptylamino)methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol?
The IUPAC name of 1-[4-[(cycloheptylamino)methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol (CID 45239803) is 1-[4-[(cycloheptylamino)methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[4-[(cycloheptylamino)methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for 1-[4-[(cycloheptylamino)methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol is CCN1CCN(CC(O)COc2ccc(CNC3CCCCCC3)cc2OC)CC1.
What is the InChIKey of 1-[4-[(cycloheptylamino)methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol?
The InChIKey is KZQOSMZXNOIAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N3O3/c1-3-26-12-14-27(15-13-26)18-22(28)19-30-23-11-10-20(16-24(23)29-2)17-25-21-8-6-4-5-7-9-21/h10-11,16,21-22,25,28H,3-9,12-15,17-19H2,1-2H3.
What are the key properties of 1-[4-[(cycloheptylamino)methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol?
1-[4-[(cycloheptylamino)methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol has a molecular weight of 419.61 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(cycloheptylamino)methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 45239803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).