(3R,4S)-3-ethyl-N-[(4-methoxyphenyl)methyl]-1-methylsulfonylpiperidin-4-amine

C16H26N2O3S — CID 97026929

IUPAC(3R,4S)-3-ethyl-N-[(4-methoxyphenyl)methyl]-1-methylsulfonylpiperidin-4-amine
SMILESCC[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1NCc1ccc(OC)cc1
InChIInChI=1S/C16H26N2O3S/c1-4-14-12-18(22(3,19)20)10-9-16(14)17-11-13-5-7-15(21-2)8-6-13/h5-8,14,16-17H,4,9-12H2,1-3H3/t14-,16+/m1/s1
InChIKeyMQACWRBMIVFGBV-ZBFHGGJFSA-N
MW326.46 g/mol
LogP1.84
Rot. Bonds6

About (3R,4S)-3-ethyl-N-[(4-methoxyphenyl)methyl]-1-methylsulfonylpiperidin-4-amine

(3R,4S)-3-ethyl-N-[(4-methoxyphenyl)methyl]-1-methylsulfonylpiperidin-4-amine (PubChem CID 97026929) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is (3R,4S)-3-ethyl-N-[(4-methoxyphenyl)methyl]-1-methylsulfonylpiperidin-4-amine.

Molecular Properties

Compound Name(3R,4S)-3-ethyl-N-[(4-methoxyphenyl)methyl]-1-methylsulfonylpiperidin-4-amine
PubChem CID97026929
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC Name(3R,4S)-3-ethyl-N-[(4-methoxyphenyl)methyl]-1-methylsulfonylpiperidin-4-amine
SMILESCC[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1NCc1ccc(OC)cc1
InChIInChI=1S/C16H26N2O3S/c1-4-14-12-18(22(3,19)20)10-9-16(14)17-11-13-5-7-15(21-2)8-6-13/h5-8,14,16-17H,4,9-12H2,1-3H3/t14-,16+/m1/s1
InChIKeyMQACWRBMIVFGBV-ZBFHGGJFSA-N
XLogP1.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine
CID 98772907
4-[[[(3S,4S)-3-ethyl-1-methylsulfonylpiperidin-4-yl]amino]methyl]benzamide
CID 97026922
(3R,4R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethyl-1-methylsulfonylpiperidin-4-amine
CID 124740462
[5-[[[(3R,4R)-3-ethyl-1-methylsulfonylpiperidin-4-yl]amino]methyl]furan-2-yl]methanol
CID 124743357
N,3-diethyl-1-[(4-methoxyphenyl)methyl]piperidin-4-amine
CID 114507320
3-ethyl-N-[(1-ethylimidazol-2-yl)methyl]-1-methylsulfonylpiperidin-4-amine
CID 71927317
(3S,4R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine
CID 98768217
trans-(1R,2R)-1-N,2-N-bis[(4-methoxyphenyl)methyl]cyclohexane-1,2-diamine
CID 11314223
1-[(3R,4R)-3-ethyl-4-[(4-ethylphenyl)methylamino]piperidin-1-yl]ethanone
CID 96996485
1-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea
CID 91923125
2-(chloromethyl)-N-[(4-methoxyphenyl)methyl]cyclopentan-1-amine
CID 106364903
(3R,4S)-3-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-methylsulfonylpiperidin-4-amine
CID 98785267

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-ethyl-N-[(4-methoxyphenyl)methyl]-1-methylsulfonylpiperidin-4-amine?
The IUPAC name of (3R,4S)-3-ethyl-N-[(4-methoxyphenyl)methyl]-1-methylsulfonylpiperidin-4-amine (CID 97026929) is (3R,4S)-3-ethyl-N-[(4-methoxyphenyl)methyl]-1-methylsulfonylpiperidin-4-amine.
What is the SMILES notation for (3R,4S)-3-ethyl-N-[(4-methoxyphenyl)methyl]-1-methylsulfonylpiperidin-4-amine?
The canonical SMILES for (3R,4S)-3-ethyl-N-[(4-methoxyphenyl)methyl]-1-methylsulfonylpiperidin-4-amine is CC[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1NCc1ccc(OC)cc1.
What is the InChIKey of (3R,4S)-3-ethyl-N-[(4-methoxyphenyl)methyl]-1-methylsulfonylpiperidin-4-amine?
The InChIKey is MQACWRBMIVFGBV-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-4-14-12-18(22(3,19)20)10-9-16(14)17-11-13-5-7-15(21-2)8-6-13/h5-8,14,16-17H,4,9-12H2,1-3H3/t14-,16+/m1/s1.
What are the key properties of (3R,4S)-3-ethyl-N-[(4-methoxyphenyl)methyl]-1-methylsulfonylpiperidin-4-amine?
(3R,4S)-3-ethyl-N-[(4-methoxyphenyl)methyl]-1-methylsulfonylpiperidin-4-amine has a molecular weight of 326.46 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-ethyl-N-[(4-methoxyphenyl)methyl]-1-methylsulfonylpiperidin-4-amine is sourced from PubChem (CID 97026929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).