N-ethyl-N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,2-dimethyloxan-4-amine

C20H28FN3O — CID 167991537

IUPACN-ethyl-N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,2-dimethyloxan-4-amine
SMILESCCN(Cc1cnn(Cc2ccc(F)cc2)c1)C1CCOC(C)(C)C1
InChIInChI=1S/C20H28FN3O/c1-4-23(19-9-10-25-20(2,3)11-19)13-17-12-22-24(15-17)14-16-5-7-18(21)8-6-16/h5-8,12,15,19H,4,9-11,13-14H2,1-3H3
InChIKeyXMBDDAJBUSVQEG-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.85
Rot. Bonds6

About N-ethyl-N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,2-dimethyloxan-4-amine

N-ethyl-N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,2-dimethyloxan-4-amine (PubChem CID 167991537) has the molecular formula C20H28FN3O and a molecular weight of 345.46 g/mol. Its IUPAC name is N-ethyl-N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,2-dimethyloxan-4-amine.

Molecular Properties

Compound NameN-ethyl-N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,2-dimethyloxan-4-amine
PubChem CID167991537
Molecular FormulaC20H28FN3O
Molecular Weight345.46 g/mol
Exact Mass345.22
IUPAC NameN-ethyl-N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,2-dimethyloxan-4-amine
SMILESCCN(Cc1cnn(Cc2ccc(F)cc2)c1)C1CCOC(C)(C)C1
InChIInChI=1S/C20H28FN3O/c1-4-23(19-9-10-25-20(2,3)11-19)13-17-12-22-24(15-17)14-16-5-7-18(21)8-6-16/h5-8,12,15,19H,4,9-11,13-14H2,1-3H3
InChIKeyXMBDDAJBUSVQEG-UHFFFAOYSA-N
XLogP3.85
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-benzofuran-5-ylmethyl)-N-ethyl-2,2-dimethyloxan-4-amine
CID 126816273
(4S)-N-ethyl-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethyloxan-4-amine
CID 99933859
N,N-diethyl-1-[(4-fluorophenyl)methyl]piperidin-4-amine
CID 168961754
1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]piperidin-4-amine
CID 120834479
(2R,6S)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazine
CID 120844729
(2R,6S)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazine;hydrochloride
CID 120844728
1-[1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]pyrrolidin-3-yl]ethanamine
CID 120843387
11-[[(2,2-dimethyloxan-4-yl)-ethylamino]methyl]-8-[(4-methoxyphenyl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 118692758
N-benzyl-2,2-dimethyl-N-(2-phenylethyl)oxan-4-amine chloride
CID 53351142
(4S)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-ethyl-2,2-dimethyloxan-4-amine
CID 129345216
1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]pyrrolidin-3-amine;hydrochloride
CID 120837476
4-(3-chloropropyl)-1-[(4-fluorophenyl)methyl]pyrazole
CID 63278715

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,2-dimethyloxan-4-amine?
The IUPAC name of N-ethyl-N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,2-dimethyloxan-4-amine (CID 167991537) is N-ethyl-N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,2-dimethyloxan-4-amine.
What is the SMILES notation for N-ethyl-N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,2-dimethyloxan-4-amine?
The canonical SMILES for N-ethyl-N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,2-dimethyloxan-4-amine is CCN(Cc1cnn(Cc2ccc(F)cc2)c1)C1CCOC(C)(C)C1.
What is the InChIKey of N-ethyl-N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,2-dimethyloxan-4-amine?
The InChIKey is XMBDDAJBUSVQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O/c1-4-23(19-9-10-25-20(2,3)11-19)13-17-12-22-24(15-17)14-16-5-7-18(21)8-6-16/h5-8,12,15,19H,4,9-11,13-14H2,1-3H3.
What are the key properties of N-ethyl-N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,2-dimethyloxan-4-amine?
N-ethyl-N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,2-dimethyloxan-4-amine has a molecular weight of 345.46 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,2-dimethyloxan-4-amine is sourced from PubChem (CID 167991537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).