1-[2-methoxy-5-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

C21H35N3O3 — CID 45202611

IUPAC1-[2-methoxy-5-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESC=C(C)CN(C)Cc1ccc(OC)c(OCC(O)CN2CCN(C)CC2)c1
InChIInChI=1S/C21H35N3O3/c1-17(2)13-23(4)14-18-6-7-20(26-5)21(12-18)27-16-19(25)15-24-10-8-22(3)9-11-24/h6-7,12,19,25H,1,8-11,13-16H2,2-5H3
InChIKeyVDAPGJIEYYSVDM-UHFFFAOYSA-N
MW377.53 g/mol
LogP1.69
Rot. Bonds10

About 1-[2-methoxy-5-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

1-[2-methoxy-5-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol (PubChem CID 45202611) has the molecular formula C21H35N3O3 and a molecular weight of 377.53 g/mol. Its IUPAC name is 1-[2-methoxy-5-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[2-methoxy-5-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
PubChem CID45202611
Molecular FormulaC21H35N3O3
Molecular Weight377.53 g/mol
Exact Mass377.27
IUPAC Name1-[2-methoxy-5-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESC=C(C)CN(C)Cc1ccc(OC)c(OCC(O)CN2CCN(C)CC2)c1
InChIInChI=1S/C21H35N3O3/c1-17(2)13-23(4)14-18-6-7-20(26-5)21(12-18)27-16-19(25)15-24-10-8-22(3)9-11-24/h6-7,12,19,25H,1,8-11,13-16H2,2-5H3
InChIKeyVDAPGJIEYYSVDM-UHFFFAOYSA-N
XLogP1.69
TPSA48.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl-methylamino]acetate
CID 45211125
1-[5-[[benzyl(methyl)amino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 45240464
1-[5-[[furan-3-ylmethyl(methyl)amino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 72893158
(2S)-1-[2-methoxy-5-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 51633984
(2R)-1-[4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 30673704
1-[2-methoxy-5-[[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 45210203
1-[[3-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl]azetidin-3-ol
CID 97272327
(2S)-1-[2-methoxy-5-[[methyl(3-methylbutyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 25456877
1-(azepan-1-yl)-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45179895
1-[2-methoxy-5-[[methyl(oxan-4-yl)amino]methyl]phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
CID 45213474
1-[2-methoxy-5-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
CID 45199240
(2R)-1-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 30728861

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-5-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The IUPAC name of 1-[2-methoxy-5-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol (CID 45202611) is 1-[2-methoxy-5-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[2-methoxy-5-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for 1-[2-methoxy-5-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol is C=C(C)CN(C)Cc1ccc(OC)c(OCC(O)CN2CCN(C)CC2)c1.
What is the InChIKey of 1-[2-methoxy-5-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The InChIKey is VDAPGJIEYYSVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3/c1-17(2)13-23(4)14-18-6-7-20(26-5)21(12-18)27-16-19(25)15-24-10-8-22(3)9-11-24/h6-7,12,19,25H,1,8-11,13-16H2,2-5H3.
What are the key properties of 1-[2-methoxy-5-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
1-[2-methoxy-5-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol has a molecular weight of 377.53 g/mol, XLogP of 1.69, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-5-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 45202611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).