(3R,4R,5R)-1-benzyl-5-(hydroxymethyl)piperidine-3,4-diol;N-phenylaniline

C25H30N2O3 — CID 70294835

IUPAC(3R,4R,5R)-1-benzyl-5-(hydroxymethyl)piperidine-3,4-diol;N-phenylaniline
SMILESOC[C@H]1CN(Cc2ccccc2)C[C@@H](O)[C@@H]1O.c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C13H19NO3.C12H11N/c15-9-11-7-14(8-12(16)13(11)17)6-10-4-2-1-3-5-10;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-5,11-13,15-17H,6-9H2;1-10,13H/t11-,12-,13-;/m1./s1
InChIKeyCLPPEECSZLENTF-NLPVPVDASA-N
MW406.53 g/mol
LogP3.26
Rot. Bonds5

About (3R,4R,5R)-1-benzyl-5-(hydroxymethyl)piperidine-3,4-diol;N-phenylaniline

(3R,4R,5R)-1-benzyl-5-(hydroxymethyl)piperidine-3,4-diol;N-phenylaniline (PubChem CID 70294835) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is (3R,4R,5R)-1-benzyl-5-(hydroxymethyl)piperidine-3,4-diol;N-phenylaniline.

Molecular Properties

Compound Name(3R,4R,5R)-1-benzyl-5-(hydroxymethyl)piperidine-3,4-diol;N-phenylaniline
PubChem CID70294835
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name(3R,4R,5R)-1-benzyl-5-(hydroxymethyl)piperidine-3,4-diol;N-phenylaniline
SMILESOC[C@H]1CN(Cc2ccccc2)C[C@@H](O)[C@@H]1O.c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C13H19NO3.C12H11N/c15-9-11-7-14(8-12(16)13(11)17)6-10-4-2-1-3-5-10;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-5,11-13,15-17H,6-9H2;1-10,13H/t11-,12-,13-;/m1./s1
InChIKeyCLPPEECSZLENTF-NLPVPVDASA-N
XLogP3.26
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S,5S)-1-benzyl-5-(hydroxymethyl)piperidine-3,4-diol;N-phenylaniline
CID 70297572
(3R,4R,5R)-5-(hydroxymethyl)-1-[(4-phenylphenyl)methyl]piperidine-3,4-diol
CID 67508584
(3R,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-ol
CID 11579361
1-benzylazepane-3,4,5,6-tetrol
CID 18417354
(3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol
CID 10824756
(3R,4R,5R)-1-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)piperidine-3,4-diol
CID 67510634
1-[(3-aminophenyl)methyl]-5-(hydroxymethyl)piperidine-3,4-diol
CID 75631751
(1-benzyl-4-methylpyrrolidin-3-yl)methanol
CID 18713552
N-[(3R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]formamide
CID 130204042
(3R,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-ol
CID 15450831
(3R,4R)-4-anilino-1-benzylpyrrolidin-3-ol
CID 59394921
(3R,4R,5R)-5-(hydroxymethyl)-1-[(4-nitrophenyl)methyl]piperidine-3,4-diol
CID 67509941

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-1-benzyl-5-(hydroxymethyl)piperidine-3,4-diol;N-phenylaniline?
The IUPAC name of (3R,4R,5R)-1-benzyl-5-(hydroxymethyl)piperidine-3,4-diol;N-phenylaniline (CID 70294835) is (3R,4R,5R)-1-benzyl-5-(hydroxymethyl)piperidine-3,4-diol;N-phenylaniline.
What is the SMILES notation for (3R,4R,5R)-1-benzyl-5-(hydroxymethyl)piperidine-3,4-diol;N-phenylaniline?
The canonical SMILES for (3R,4R,5R)-1-benzyl-5-(hydroxymethyl)piperidine-3,4-diol;N-phenylaniline is OC[C@H]1CN(Cc2ccccc2)C[C@@H](O)[C@@H]1O.c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of (3R,4R,5R)-1-benzyl-5-(hydroxymethyl)piperidine-3,4-diol;N-phenylaniline?
The InChIKey is CLPPEECSZLENTF-NLPVPVDASA-N. The full InChI is InChI=1S/C13H19NO3.C12H11N/c15-9-11-7-14(8-12(16)13(11)17)6-10-4-2-1-3-5-10;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-5,11-13,15-17H,6-9H2;1-10,13H/t11-,12-,13-;/m1./s1.
What are the key properties of (3R,4R,5R)-1-benzyl-5-(hydroxymethyl)piperidine-3,4-diol;N-phenylaniline?
(3R,4R,5R)-1-benzyl-5-(hydroxymethyl)piperidine-3,4-diol;N-phenylaniline has a molecular weight of 406.53 g/mol, XLogP of 3.26, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-1-benzyl-5-(hydroxymethyl)piperidine-3,4-diol;N-phenylaniline is sourced from PubChem (CID 70294835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).