2-[4-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide

C17H26FN3O2 — CID 110889740

IUPAC2-[4-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCCN(CC(O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H26FN3O2/c1-19(2)17(23)13-21-9-3-8-20(10-11-21)12-16(22)14-4-6-15(18)7-5-14/h4-7,16,22H,3,8-13H2,1-2H3
InChIKeyRGCJQNRLEANGHX-UHFFFAOYSA-N
MW323.41 g/mol
LogP0.95
Rot. Bonds5

About 2-[4-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide

2-[4-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide (PubChem CID 110889740) has the molecular formula C17H26FN3O2 and a molecular weight of 323.41 g/mol. Its IUPAC name is 2-[4-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
PubChem CID110889740
Molecular FormulaC17H26FN3O2
Molecular Weight323.41 g/mol
Exact Mass323.20
IUPAC Name2-[4-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCCN(CC(O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H26FN3O2/c1-19(2)17(23)13-21-9-3-8-20(10-11-21)12-16(22)14-4-6-15(18)7-5-14/h4-7,16,22H,3,8-13H2,1-2H3
InChIKeyRGCJQNRLEANGHX-UHFFFAOYSA-N
XLogP0.95
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 36850979
2-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-N,N-dimethylacetamide
CID 111109219
2-[4-[(2R)-2-hydroxybutyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 111487415
1-[4-[2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]propan-1-one
CID 110922561
2-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanol
CID 110910508
2-(azetidin-1-yl)-N,N-dimethylacetamide
CID 69256971
(1S)-1-(4-fluorophenyl)-2-[(3S)-3-methylpiperidin-1-yl]ethanol
CID 100852909
(2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 52902259
1-(4-fluorophenyl)-2-morpholin-4-ylethanol
CID 3678809
1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-N-methylpiperidine-4-carboxamide
CID 32657544
[4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
CID 95582482
2-methylpropyl 4-[2-(4-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 110911555

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide (CID 110889740) is 2-[4-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CCCN(CC(O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The InChIKey is RGCJQNRLEANGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O2/c1-19(2)17(23)13-21-9-3-8-20(10-11-21)12-16(22)14-4-6-15(18)7-5-14/h4-7,16,22H,3,8-13H2,1-2H3.
What are the key properties of 2-[4-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
2-[4-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide has a molecular weight of 323.41 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 110889740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).