2-[(3S,4R)-4-[[1-(3-chloro-4-methylphenyl)piperidin-4-yl]amino]oxan-3-yl]oxyethanol

C19H29ClN2O3 — CID 91766427

IUPAC2-[(3S,4R)-4-[[1-(3-chloro-4-methylphenyl)piperidin-4-yl]amino]oxan-3-yl]oxyethanol
SMILESCc1ccc(N2CCC(N[C@@H]3CCOC[C@H]3OCCO)CC2)cc1Cl
InChIInChI=1S/C19H29ClN2O3/c1-14-2-3-16(12-17(14)20)22-7-4-15(5-8-22)21-18-6-10-24-13-19(18)25-11-9-23/h2-3,12,15,18-19,21,23H,4-11,13H2,1H3/t18-,19-/m1/s1
InChIKeyKDTRLRIKNSSNSG-RTBURBONSA-N
MW368.91 g/mol
LogP2.37
Rot. Bonds6

About 2-[(3S,4R)-4-[[1-(3-chloro-4-methylphenyl)piperidin-4-yl]amino]oxan-3-yl]oxyethanol

2-[(3S,4R)-4-[[1-(3-chloro-4-methylphenyl)piperidin-4-yl]amino]oxan-3-yl]oxyethanol (PubChem CID 91766427) has the molecular formula C19H29ClN2O3 and a molecular weight of 368.91 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[[1-(3-chloro-4-methylphenyl)piperidin-4-yl]amino]oxan-3-yl]oxyethanol.

Molecular Properties

Compound Name2-[(3S,4R)-4-[[1-(3-chloro-4-methylphenyl)piperidin-4-yl]amino]oxan-3-yl]oxyethanol
PubChem CID91766427
Molecular FormulaC19H29ClN2O3
Molecular Weight368.91 g/mol
Exact Mass368.19
IUPAC Name2-[(3S,4R)-4-[[1-(3-chloro-4-methylphenyl)piperidin-4-yl]amino]oxan-3-yl]oxyethanol
SMILESCc1ccc(N2CCC(N[C@@H]3CCOC[C@H]3OCCO)CC2)cc1Cl
InChIInChI=1S/C19H29ClN2O3/c1-14-2-3-16(12-17(14)20)22-7-4-15(5-8-22)21-18-6-10-24-13-19(18)25-11-9-23/h2-3,12,15,18-19,21,23H,4-11,13H2,1H3/t18-,19-/m1/s1
InChIKeyKDTRLRIKNSSNSG-RTBURBONSA-N
XLogP2.37
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3S,4R)-4-[[1-(3-chloro-4-methylphenyl)piperidin-4-yl]amino]oxan-3-yl]oxyethanol with MolForge

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Related Compounds

2-chloro-4-fluoro-N-[(3S,4R)-3-(2-hydroxyethoxy)oxan-4-yl]-5-methylbenzenesulfonamide
CID 91774576
2-[(3R,4S)-3-[[1-(3-methoxyphenyl)piperidin-4-yl]amino]oxan-4-yl]oxyacetamide
CID 91772882
3-chloro-N-[(3S,4R)-3-(2-hydroxyethoxy)oxan-4-yl]-2-methylbenzenesulfonamide
CID 91773298
2-[[1-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]amino]acetonitrile
CID 117004666
methyl 1-(3-chloro-4-methylphenyl)piperidine-4-carboxylate
CID 117028048
(2R)-2-[[1-(3-chloro-4-methylphenyl)piperidin-4-yl]amino]-N-ethylpropanamide
CID 95146929
N-[(3S,4R)-3-(2-hydroxyethoxy)oxan-4-yl]-2,8-dimethylquinoline-3-carboxamide
CID 91781227
N-[(3S,4R)-3-(2-hydroxyethoxy)oxan-4-yl]-3-methylpyridine-2-carboxamide
CID 91760856
N-[(3S,4R)-3-(2-hydroxyethoxy)oxan-4-yl]-2,5-dimethylthiophene-3-sulfonamide
CID 91773132
N-[(3S,4R)-3-ethoxyoxan-4-yl]-4-morpholin-4-ylbenzamide
CID 91764505
2-[(3S,4R)-4-[(2,5,6-trimethylpyrimidin-4-yl)amino]oxan-3-yl]oxyethanol
CID 91778452
1-(3-chloro-4-methylphenyl)piperidine-4-carbonitrile
CID 117003345

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[[1-(3-chloro-4-methylphenyl)piperidin-4-yl]amino]oxan-3-yl]oxyethanol?
The IUPAC name of 2-[(3S,4R)-4-[[1-(3-chloro-4-methylphenyl)piperidin-4-yl]amino]oxan-3-yl]oxyethanol (CID 91766427) is 2-[(3S,4R)-4-[[1-(3-chloro-4-methylphenyl)piperidin-4-yl]amino]oxan-3-yl]oxyethanol.
What is the SMILES notation for 2-[(3S,4R)-4-[[1-(3-chloro-4-methylphenyl)piperidin-4-yl]amino]oxan-3-yl]oxyethanol?
The canonical SMILES for 2-[(3S,4R)-4-[[1-(3-chloro-4-methylphenyl)piperidin-4-yl]amino]oxan-3-yl]oxyethanol is Cc1ccc(N2CCC(N[C@@H]3CCOC[C@H]3OCCO)CC2)cc1Cl.
What is the InChIKey of 2-[(3S,4R)-4-[[1-(3-chloro-4-methylphenyl)piperidin-4-yl]amino]oxan-3-yl]oxyethanol?
The InChIKey is KDTRLRIKNSSNSG-RTBURBONSA-N. The full InChI is InChI=1S/C19H29ClN2O3/c1-14-2-3-16(12-17(14)20)22-7-4-15(5-8-22)21-18-6-10-24-13-19(18)25-11-9-23/h2-3,12,15,18-19,21,23H,4-11,13H2,1H3/t18-,19-/m1/s1.
What are the key properties of 2-[(3S,4R)-4-[[1-(3-chloro-4-methylphenyl)piperidin-4-yl]amino]oxan-3-yl]oxyethanol?
2-[(3S,4R)-4-[[1-(3-chloro-4-methylphenyl)piperidin-4-yl]amino]oxan-3-yl]oxyethanol has a molecular weight of 368.91 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-[[1-(3-chloro-4-methylphenyl)piperidin-4-yl]amino]oxan-3-yl]oxyethanol is sourced from PubChem (CID 91766427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).