2-[[3-[(2R)-3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl-methylamino]-N-methylacetamide

C20H33N3O3 — CID 97273675

IUPAC2-[[3-[(2R)-3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl-methylamino]-N-methylacetamide
SMILESCNC(=O)CN(C)Cc1cccc(OC[C@H](O)CN2CCCCCC2)c1
InChIInChI=1S/C20H33N3O3/c1-21-20(25)15-22(2)13-17-8-7-9-19(12-17)26-16-18(24)14-23-10-5-3-4-6-11-23/h7-9,12,18,24H,3-6,10-11,13-16H2,1-2H3,(H,21,25)/t18-/m1/s1
InChIKeyQZEREXINMCXOQB-GOSISDBHSA-N
MW363.50 g/mol
LogP1.48
Rot. Bonds9

About 2-[[3-[(2R)-3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl-methylamino]-N-methylacetamide

2-[[3-[(2R)-3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl-methylamino]-N-methylacetamide (PubChem CID 97273675) has the molecular formula C20H33N3O3 and a molecular weight of 363.50 g/mol. Its IUPAC name is 2-[[3-[(2R)-3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl-methylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[[3-[(2R)-3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl-methylamino]-N-methylacetamide
PubChem CID97273675
Molecular FormulaC20H33N3O3
Molecular Weight363.50 g/mol
Exact Mass363.25
IUPAC Name2-[[3-[(2R)-3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl-methylamino]-N-methylacetamide
SMILESCNC(=O)CN(C)Cc1cccc(OC[C@H](O)CN2CCCCCC2)c1
InChIInChI=1S/C20H33N3O3/c1-21-20(25)15-22(2)13-17-8-7-9-19(12-17)26-16-18(24)14-23-10-5-3-4-6-11-23/h7-9,12,18,24H,3-6,10-11,13-16H2,1-2H3,(H,21,25)/t18-/m1/s1
InChIKeyQZEREXINMCXOQB-GOSISDBHSA-N
XLogP1.48
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(azepan-1-yl)-3-[3-[[methyl(2-morpholin-4-ylethyl)amino]methyl]phenoxy]propan-2-ol
CID 45207449
1-(azepan-1-yl)-3-[3-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]phenoxy]propan-2-ol
CID 45204138
methyl 1-[2-hydroxy-3-[3-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]propyl]piperidine-4-carboxylate
CID 45190866
1-(azepan-1-yl)-3-[3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenoxy]propan-2-ol
CID 72930833
1-(azepan-1-yl)-3-[3-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol
CID 45219743
1-[3-(2-hydroxy-3-piperidin-1-ylpropoxy)phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 3133154
(2R)-1-(azepan-1-yl)-3-[3-(azetidin-1-ylmethyl)phenoxy]propan-2-ol
CID 97274515
methyl 1-[[3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl]piperidine-4-carboxylate
CID 45205503
(2R)-1-[3-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 97274159
1-[3-[[3-cyclopentylpropyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 45195045
1-(4-ethylpiperazin-1-yl)-3-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenoxy]propan-2-ol
CID 45208391
1-(4-ethylpiperazin-1-yl)-3-[3-[[furan-3-ylmethyl(methyl)amino]methyl]phenoxy]propan-2-ol
CID 72863257

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2R)-3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl-methylamino]-N-methylacetamide?
The IUPAC name of 2-[[3-[(2R)-3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl-methylamino]-N-methylacetamide (CID 97273675) is 2-[[3-[(2R)-3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl-methylamino]-N-methylacetamide.
What is the SMILES notation for 2-[[3-[(2R)-3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl-methylamino]-N-methylacetamide?
The canonical SMILES for 2-[[3-[(2R)-3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl-methylamino]-N-methylacetamide is CNC(=O)CN(C)Cc1cccc(OC[C@H](O)CN2CCCCCC2)c1.
What is the InChIKey of 2-[[3-[(2R)-3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl-methylamino]-N-methylacetamide?
The InChIKey is QZEREXINMCXOQB-GOSISDBHSA-N. The full InChI is InChI=1S/C20H33N3O3/c1-21-20(25)15-22(2)13-17-8-7-9-19(12-17)26-16-18(24)14-23-10-5-3-4-6-11-23/h7-9,12,18,24H,3-6,10-11,13-16H2,1-2H3,(H,21,25)/t18-/m1/s1.
What are the key properties of 2-[[3-[(2R)-3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl-methylamino]-N-methylacetamide?
2-[[3-[(2R)-3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl-methylamino]-N-methylacetamide has a molecular weight of 363.50 g/mol, XLogP of 1.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2R)-3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl-methylamino]-N-methylacetamide is sourced from PubChem (CID 97273675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).