N,N-diethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]aniline

C20H33N3O — CID 171279360

IUPACN,N-diethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]aniline
SMILESCCN(CC)c1ccc([C@H](C2CCOCC2)N2CCNCC2)cc1
InChIInChI=1S/C20H33N3O/c1-3-22(4-2)19-7-5-17(6-8-19)20(18-9-15-24-16-10-18)23-13-11-21-12-14-23/h5-8,18,20-21H,3-4,9-16H2,1-2H3/t20-/m1/s1
InChIKeyAGBPKJYKHAWMGC-HXUWFJFHSA-N
MW331.50 g/mol
LogP2.91
Rot. Bonds6

About N,N-diethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]aniline

N,N-diethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]aniline (PubChem CID 171279360) has the molecular formula C20H33N3O and a molecular weight of 331.50 g/mol. Its IUPAC name is N,N-diethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]aniline
PubChem CID171279360
Molecular FormulaC20H33N3O
Molecular Weight331.50 g/mol
Exact Mass331.26
IUPAC NameN,N-diethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]aniline
SMILESCCN(CC)c1ccc([C@H](C2CCOCC2)N2CCNCC2)cc1
InChIInChI=1S/C20H33N3O/c1-3-22(4-2)19-7-5-17(6-8-19)20(18-9-15-24-16-10-18)23-13-11-21-12-14-23/h5-8,18,20-21H,3-4,9-16H2,1-2H3/t20-/m1/s1
InChIKeyAGBPKJYKHAWMGC-HXUWFJFHSA-N
XLogP2.91
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

5-(diethylamino)-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171284943
4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile
CID 171272527
1-[(S)-oxan-4-yl-(4-phenylphenyl)methyl]piperazine
CID 171279538
4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-N,N-diethylaniline
CID 171279366
1-[(R)-[4-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171290879
1-[(S)-oxan-4-yl-(4-phenoxyphenyl)methyl]piperazine
CID 171279715
1-[(R)-1,3-benzodioxol-5-yl(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171297107
1-[(R)-(4-ethoxy-3-methoxyphenyl)-(oxan-4-yl)methyl]piperazine
CID 171294229
1-[(R)-(3,5-dimethylphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171288161
1-[(R)-2,3-dihydro-1-benzofuran-5-yl(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171288374
1-[(S)-(5-chlorofuran-2-yl)-(oxan-4-yl)methyl]piperazine
CID 171282481
(2R)-2-[4-(diethylamino)phenyl]-2-piperazin-1-ylethanol;hydrochloride
CID 171183486

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]aniline?
The IUPAC name of N,N-diethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]aniline (CID 171279360) is N,N-diethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]aniline.
What is the SMILES notation for N,N-diethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]aniline?
The canonical SMILES for N,N-diethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]aniline is CCN(CC)c1ccc([C@H](C2CCOCC2)N2CCNCC2)cc1.
What is the InChIKey of N,N-diethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]aniline?
The InChIKey is AGBPKJYKHAWMGC-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H33N3O/c1-3-22(4-2)19-7-5-17(6-8-19)20(18-9-15-24-16-10-18)23-13-11-21-12-14-23/h5-8,18,20-21H,3-4,9-16H2,1-2H3/t20-/m1/s1.
What are the key properties of N,N-diethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]aniline?
N,N-diethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]aniline has a molecular weight of 331.50 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]aniline is sourced from PubChem (CID 171279360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).