1-(azepan-1-yl)-3-[3-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol

C22H32N4O2 — CID 45219743

IUPAC1-(azepan-1-yl)-3-[3-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol
SMILESCN(Cc1cccc(OCC(O)CN2CCCCCC2)c1)Cc1ccncn1
InChIInChI=1S/C22H32N4O2/c1-25(15-20-9-10-23-18-24-20)14-19-7-6-8-22(13-19)28-17-21(27)16-26-11-4-2-3-5-12-26/h6-10,13,18,21,27H,2-5,11-12,14-17H2,1H3
InChIKeyLBGQORPNKFFKJC-UHFFFAOYSA-N
MW384.52 g/mol
LogP2.72
Rot. Bonds9

About 1-(azepan-1-yl)-3-[3-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol

1-(azepan-1-yl)-3-[3-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol (PubChem CID 45219743) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[3-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[3-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol
PubChem CID45219743
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name1-(azepan-1-yl)-3-[3-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol
SMILESCN(Cc1cccc(OCC(O)CN2CCCCCC2)c1)Cc1ccncn1
InChIInChI=1S/C22H32N4O2/c1-25(15-20-9-10-23-18-24-20)14-19-7-6-8-22(13-19)28-17-21(27)16-26-11-4-2-3-5-12-26/h6-10,13,18,21,27H,2-5,11-12,14-17H2,1H3
InChIKeyLBGQORPNKFFKJC-UHFFFAOYSA-N
XLogP2.72
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(azepan-1-yl)-3-[3-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(azocan-1-yl)-3-[2-methoxy-4-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol
CID 45204586
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-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]phenoxy]propan-2-ol
CID 45204138
1-(azepan-1-yl)-3-[3-[[methyl(2-morpholin-4-ylethyl)amino]methyl]phenoxy]propan-2-ol
CID 45207449
1-(4-ethylpiperazin-1-yl)-3-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenoxy]propan-2-ol
CID 45208391
2-[[3-[(2R)-3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl-methylamino]-N-methylacetamide
CID 97273675
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
(2S)-1-[3-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 25370474
1-(4-ethylpiperazin-1-yl)-3-[3-[[furan-3-ylmethyl(methyl)amino]methyl]phenoxy]propan-2-ol
CID 72863257
(2R)-1-[3-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 97274159
(2R)-1-[3-[[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 28956370

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[3-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol?
The IUPAC name of 1-(azepan-1-yl)-3-[3-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol (CID 45219743) is 1-(azepan-1-yl)-3-[3-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(azepan-1-yl)-3-[3-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(azepan-1-yl)-3-[3-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol is CN(Cc1cccc(OCC(O)CN2CCCCCC2)c1)Cc1ccncn1.
What is the InChIKey of 1-(azepan-1-yl)-3-[3-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol?
The InChIKey is LBGQORPNKFFKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-25(15-20-9-10-23-18-24-20)14-19-7-6-8-22(13-19)28-17-21(27)16-26-11-4-2-3-5-12-26/h6-10,13,18,21,27H,2-5,11-12,14-17H2,1H3.
What are the key properties of 1-(azepan-1-yl)-3-[3-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol?
1-(azepan-1-yl)-3-[3-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol has a molecular weight of 384.52 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-[3-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 45219743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).