(2S,4S,5R)-1,2,5-trimethyl-4-[3-(N-methylanilino)prop-1-ynyl]piperidin-4-ol

C18H26N2O — CID 7237267

IUPAC(2S,4S,5R)-1,2,5-trimethyl-4-[3-(N-methylanilino)prop-1-ynyl]piperidin-4-ol
SMILESC[C@@H]1CN(C)[C@@H](C)C[C@@]1(O)C#CCN(C)c1ccccc1
InChIInChI=1S/C18H26N2O/c1-15-14-20(4)16(2)13-18(15,21)11-8-12-19(3)17-9-6-5-7-10-17/h5-7,9-10,15-16,21H,12-14H2,1-4H3/t15-,16+,18+/m1/s1
InChIKeyGDXDUROGMQXTIE-RYRKJORJSA-N
MW286.42 g/mol
LogP2.22
Rot. Bonds2

About (2S,4S,5R)-1,2,5-trimethyl-4-[3-(N-methylanilino)prop-1-ynyl]piperidin-4-ol

(2S,4S,5R)-1,2,5-trimethyl-4-[3-(N-methylanilino)prop-1-ynyl]piperidin-4-ol (PubChem CID 7237267) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is (2S,4S,5R)-1,2,5-trimethyl-4-[3-(N-methylanilino)prop-1-ynyl]piperidin-4-ol.

Molecular Properties

Compound Name(2S,4S,5R)-1,2,5-trimethyl-4-[3-(N-methylanilino)prop-1-ynyl]piperidin-4-ol
PubChem CID7237267
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name(2S,4S,5R)-1,2,5-trimethyl-4-[3-(N-methylanilino)prop-1-ynyl]piperidin-4-ol
SMILESC[C@@H]1CN(C)[C@@H](C)C[C@@]1(O)C#CCN(C)c1ccccc1
InChIInChI=1S/C18H26N2O/c1-15-14-20(4)16(2)13-18(15,21)11-8-12-19(3)17-9-6-5-7-10-17/h5-7,9-10,15-16,21H,12-14H2,1-4H3/t15-,16+,18+/m1/s1
InChIKeyGDXDUROGMQXTIE-RYRKJORJSA-N
XLogP2.22
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,4S,5S)-4-[2-[(2R,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-4-yl]ethynyl]-1,2,5-trimethylpiperidin-4-ol
CID 11897115
(2R,4R,5S)-1,2,5-trimethyl-4-(2-naphthalen-1-ylethynyl)piperidin-4-ol
CID 92860478
(2S,4S,5S)-N,N,1,2,5-pentamethyl-4-phenylpiperidin-4-amine
CID 915263
2-(4-benzyl-1,2,5-trimethylpiperidin-4-yl)acetonitrile
CID 5105272
2-[(2R,4S,5S)-4-benzyl-1,2,5-trimethylpiperidin-4-yl]acetonitrile
CID 7071083
2-[(2S,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-4-yl]acetonitrile
CID 6589491
(2S,4S,5R)-4-ethyl-1,2,5-trimethylpiperidin-4-ol
CID 6983586
2-[(2R,4S,5S)-4-benzyl-1,2,5-trimethylpiperidin-4-yl]ethanamine
CID 7114868
(2S,4S,5S)-1,2,5-trimethyl-4-[(4-methylphenyl)methyl]piperidin-4-ol
CID 11871665
[(2S,4S,5S)-4-ethynyl-1,2,5-trimethylpiperidin-4-yl] benzoate
CID 744308
N-[(4-methoxyphenyl)methyl]-N-[2-[(2R,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-4-yl]ethyl]propanamide
CID 7358418
N-[(4-methoxyphenyl)methyl]-N-[2-[(2R,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl]ethyl]propanamide
CID 11899524

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-1,2,5-trimethyl-4-[3-(N-methylanilino)prop-1-ynyl]piperidin-4-ol?
The IUPAC name of (2S,4S,5R)-1,2,5-trimethyl-4-[3-(N-methylanilino)prop-1-ynyl]piperidin-4-ol (CID 7237267) is (2S,4S,5R)-1,2,5-trimethyl-4-[3-(N-methylanilino)prop-1-ynyl]piperidin-4-ol.
What is the SMILES notation for (2S,4S,5R)-1,2,5-trimethyl-4-[3-(N-methylanilino)prop-1-ynyl]piperidin-4-ol?
The canonical SMILES for (2S,4S,5R)-1,2,5-trimethyl-4-[3-(N-methylanilino)prop-1-ynyl]piperidin-4-ol is C[C@@H]1CN(C)[C@@H](C)C[C@@]1(O)C#CCN(C)c1ccccc1.
What is the InChIKey of (2S,4S,5R)-1,2,5-trimethyl-4-[3-(N-methylanilino)prop-1-ynyl]piperidin-4-ol?
The InChIKey is GDXDUROGMQXTIE-RYRKJORJSA-N. The full InChI is InChI=1S/C18H26N2O/c1-15-14-20(4)16(2)13-18(15,21)11-8-12-19(3)17-9-6-5-7-10-17/h5-7,9-10,15-16,21H,12-14H2,1-4H3/t15-,16+,18+/m1/s1.
What are the key properties of (2S,4S,5R)-1,2,5-trimethyl-4-[3-(N-methylanilino)prop-1-ynyl]piperidin-4-ol?
(2S,4S,5R)-1,2,5-trimethyl-4-[3-(N-methylanilino)prop-1-ynyl]piperidin-4-ol has a molecular weight of 286.42 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-1,2,5-trimethyl-4-[3-(N-methylanilino)prop-1-ynyl]piperidin-4-ol is sourced from PubChem (CID 7237267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).