N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-3-(2-hydroxypropan-2-yl)azetidine-1-carboxamide

C17H26FN3O2 — CID 154738777

IUPACN-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-3-(2-hydroxypropan-2-yl)azetidine-1-carboxamide
SMILESCN(C)Cc1ccc(CNC(=O)N2CC(C(C)(C)O)C2)cc1F
InChIInChI=1S/C17H26FN3O2/c1-17(2,23)14-10-21(11-14)16(22)19-8-12-5-6-13(9-20(3)4)15(18)7-12/h5-7,14,23H,8-11H2,1-4H3,(H,19,22)
InChIKeyDLEGQUFKNSTHKV-UHFFFAOYSA-N
MW323.41 g/mol
LogP1.80
Rot. Bonds5

About N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-3-(2-hydroxypropan-2-yl)azetidine-1-carboxamide

N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-3-(2-hydroxypropan-2-yl)azetidine-1-carboxamide (PubChem CID 154738777) has the molecular formula C17H26FN3O2 and a molecular weight of 323.41 g/mol. Its IUPAC name is N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-3-(2-hydroxypropan-2-yl)azetidine-1-carboxamide.

Molecular Properties

Compound NameN-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-3-(2-hydroxypropan-2-yl)azetidine-1-carboxamide
PubChem CID154738777
Molecular FormulaC17H26FN3O2
Molecular Weight323.41 g/mol
Exact Mass323.20
IUPAC NameN-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-3-(2-hydroxypropan-2-yl)azetidine-1-carboxamide
SMILESCN(C)Cc1ccc(CNC(=O)N2CC(C(C)(C)O)C2)cc1F
InChIInChI=1S/C17H26FN3O2/c1-17(2,23)14-10-21(11-14)16(22)19-8-12-5-6-13(9-20(3)4)15(18)7-12/h5-7,14,23H,8-11H2,1-4H3,(H,19,22)
InChIKeyDLEGQUFKNSTHKV-UHFFFAOYSA-N
XLogP1.80
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]urea
CID 97329057
1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]urea
CID 97329056
N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443905
(3S,4R)-4-(acetamidomethyl)-3-(dimethylamino)-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
CID 91920907
1-[4-[(dimethylamino)methyl]-3-fluorophenyl]-N-methoxymethanamine
CID 117303185
N-[(3-fluoro-4-methylphenyl)methyl]-3-(methylcarbamoylamino)azetidine-1-carboxamide
CID 119051831
N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-4,6-dimethylpyrimidin-2-amine
CID 133411326
2-amino-N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-5-nitrobenzamide
CID 100673050
N-[4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-4-oxobutyl]benzamide
CID 75394264
1-amino-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119886313
(3S,4S)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120941768
1-N,4-N-bis[(3-fluoro-4-methylphenyl)methyl]-1,4-diazepane-1,4-dicarboxamide
CID 30886315

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-3-(2-hydroxypropan-2-yl)azetidine-1-carboxamide?
The IUPAC name of N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-3-(2-hydroxypropan-2-yl)azetidine-1-carboxamide (CID 154738777) is N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-3-(2-hydroxypropan-2-yl)azetidine-1-carboxamide.
What is the SMILES notation for N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-3-(2-hydroxypropan-2-yl)azetidine-1-carboxamide?
The canonical SMILES for N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-3-(2-hydroxypropan-2-yl)azetidine-1-carboxamide is CN(C)Cc1ccc(CNC(=O)N2CC(C(C)(C)O)C2)cc1F.
What is the InChIKey of N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-3-(2-hydroxypropan-2-yl)azetidine-1-carboxamide?
The InChIKey is DLEGQUFKNSTHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O2/c1-17(2,23)14-10-21(11-14)16(22)19-8-12-5-6-13(9-20(3)4)15(18)7-12/h5-7,14,23H,8-11H2,1-4H3,(H,19,22).
What are the key properties of N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-3-(2-hydroxypropan-2-yl)azetidine-1-carboxamide?
N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-3-(2-hydroxypropan-2-yl)azetidine-1-carboxamide has a molecular weight of 323.41 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-3-(2-hydroxypropan-2-yl)azetidine-1-carboxamide is sourced from PubChem (CID 154738777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).