1-[benzyl(methyl)amino]-3-[4-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenoxy]propan-2-ol

C25H36N2O3 — CID 45206733

IUPAC1-[benzyl(methyl)amino]-3-[4-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenoxy]propan-2-ol
SMILESCOCC1CCN(Cc2ccc(OCC(O)CN(C)Cc3ccccc3)cc2)CC1
InChIInChI=1S/C25H36N2O3/c1-26(16-21-6-4-3-5-7-21)18-24(28)20-30-25-10-8-22(9-11-25)17-27-14-12-23(13-15-27)19-29-2/h3-11,23-24,28H,12-20H2,1-2H3
InChIKeyVRDOOSDBTRQNTD-UHFFFAOYSA-N
MW412.57 g/mol
LogP3.42
Rot. Bonds11

About 1-[benzyl(methyl)amino]-3-[4-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenoxy]propan-2-ol

1-[benzyl(methyl)amino]-3-[4-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenoxy]propan-2-ol (PubChem CID 45206733) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is 1-[benzyl(methyl)amino]-3-[4-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[benzyl(methyl)amino]-3-[4-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenoxy]propan-2-ol
PubChem CID45206733
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC Name1-[benzyl(methyl)amino]-3-[4-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenoxy]propan-2-ol
SMILESCOCC1CCN(Cc2ccc(OCC(O)CN(C)Cc3ccccc3)cc2)CC1
InChIInChI=1S/C25H36N2O3/c1-26(16-21-6-4-3-5-7-21)18-24(28)20-30-25-10-8-22(9-11-25)17-27-14-12-23(13-15-27)19-29-2/h3-11,23-24,28H,12-20H2,1-2H3
InChIKeyVRDOOSDBTRQNTD-UHFFFAOYSA-N
XLogP3.42
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[benzyl(methyl)amino]-3-[4-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 72897099
1-(dimethylamino)-3-[4-[[4-(2-phenylethyl)piperidin-1-yl]methyl]phenoxy]propan-2-ol
CID 45194442
1-[benzyl(methyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 110877486
1-[(1-benzylpiperidin-4-yl)amino]-3-(4-ethoxyphenoxy)propan-2-ol
CID 4969396
1-[benzyl(methyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 166193938
(2R)-1-[benzyl(methyl)amino]-3-[4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 26323939
1-benzyl-4-(phenoxymethyl)piperidine
CID 18919890
1-(1-benzylpiperidin-4-yl)-2-phenoxyethanol
CID 59280139
4-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]benzamide
CID 109415224
(2S)-1-[benzyl(methyl)amino]-3-[4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol
CID 42342616
1-[(1-ethylpiperidin-4-yl)-methylamino]-3-phenoxypropan-2-ol
CID 111106340
(2S)-1-[benzyl(methyl)amino]-3-[4-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 42384487

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl(methyl)amino]-3-[4-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenoxy]propan-2-ol?
The IUPAC name of 1-[benzyl(methyl)amino]-3-[4-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenoxy]propan-2-ol (CID 45206733) is 1-[benzyl(methyl)amino]-3-[4-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-[benzyl(methyl)amino]-3-[4-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-[benzyl(methyl)amino]-3-[4-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenoxy]propan-2-ol is COCC1CCN(Cc2ccc(OCC(O)CN(C)Cc3ccccc3)cc2)CC1.
What is the InChIKey of 1-[benzyl(methyl)amino]-3-[4-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenoxy]propan-2-ol?
The InChIKey is VRDOOSDBTRQNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-26(16-21-6-4-3-5-7-21)18-24(28)20-30-25-10-8-22(9-11-25)17-27-14-12-23(13-15-27)19-29-2/h3-11,23-24,28H,12-20H2,1-2H3.
What are the key properties of 1-[benzyl(methyl)amino]-3-[4-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenoxy]propan-2-ol?
1-[benzyl(methyl)amino]-3-[4-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenoxy]propan-2-ol has a molecular weight of 412.57 g/mol, XLogP of 3.42, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl(methyl)amino]-3-[4-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 45206733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).