(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-phenylpiperidin-4-amine

C26H28N2O2 — CID 124909525

IUPAC(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-phenylpiperidin-4-amine
SMILESc1ccc(CN2CC[C@H](NCc3ccc4c(c3)OCO4)[C@@H](c3ccccc3)C2)cc1
InChIInChI=1S/C26H28N2O2/c1-3-7-20(8-4-1)17-28-14-13-24(23(18-28)22-9-5-2-6-10-22)27-16-21-11-12-25-26(15-21)30-19-29-25/h1-12,15,23-24,27H,13-14,16-19H2/t23-,24+/m1/s1
InChIKeyKXBHLDGIMNJBAC-RPWUZVMVSA-N
MW400.52 g/mol
LogP4.56
Rot. Bonds6

About (3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-phenylpiperidin-4-amine

(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-phenylpiperidin-4-amine (PubChem CID 124909525) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is (3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-phenylpiperidin-4-amine.

Molecular Properties

Compound Name(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-phenylpiperidin-4-amine
PubChem CID124909525
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-phenylpiperidin-4-amine
SMILESc1ccc(CN2CC[C@H](NCc3ccc4c(c3)OCO4)[C@@H](c3ccccc3)C2)cc1
InChIInChI=1S/C26H28N2O2/c1-3-7-20(8-4-1)17-28-14-13-24(23(18-28)22-9-5-2-6-10-22)27-16-21-11-12-25-26(15-21)30-19-29-25/h1-12,15,23-24,27H,13-14,16-19H2/t23-,24+/m1/s1
InChIKeyKXBHLDGIMNJBAC-RPWUZVMVSA-N
XLogP4.56
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-1-propylpiperidin-4-amine
CID 110244469
(3R,4R)-N,1-dibenzyl-3-phenylpiperidin-4-amine
CID 7450726
(3S,4S)-N,1-dibenzyl-3-phenylpiperidin-4-amine
CID 11905043
[(3S,4S)-1-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-3-yl]methanol
CID 98790961
(3R,4R)-1-benzyl-N-[(2-chlorophenyl)methyl]-3-phenylpiperidin-4-amine
CID 7441557
(3S,4S)-1-benzyl-N-(furan-2-ylmethyl)-3-phenylpiperidin-4-amine
CID 124813938
N,1-dibenzyl-3-(4-ethoxyphenyl)piperidin-4-amine
CID 6488319
1-benzyl-3-phenyl-N-(2-piperidin-1-ylethyl)piperidin-4-amine;dihydrochloride
CID 175654335
(2S,3S)-N-(1,3-benzodioxol-5-ylmethyl)-2-phenylpiperidin-3-amine
CID 57162412
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-benzylpiperazin-1-yl)aniline
CID 19644583
[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methanamine
CID 22115337
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol
CID 56713649

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-phenylpiperidin-4-amine?
The IUPAC name of (3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-phenylpiperidin-4-amine (CID 124909525) is (3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-phenylpiperidin-4-amine.
What is the SMILES notation for (3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-phenylpiperidin-4-amine?
The canonical SMILES for (3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-phenylpiperidin-4-amine is c1ccc(CN2CC[C@H](NCc3ccc4c(c3)OCO4)[C@@H](c3ccccc3)C2)cc1.
What is the InChIKey of (3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-phenylpiperidin-4-amine?
The InChIKey is KXBHLDGIMNJBAC-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-3-7-20(8-4-1)17-28-14-13-24(23(18-28)22-9-5-2-6-10-22)27-16-21-11-12-25-26(15-21)30-19-29-25/h1-12,15,23-24,27H,13-14,16-19H2/t23-,24+/m1/s1.
What are the key properties of (3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-phenylpiperidin-4-amine?
(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-phenylpiperidin-4-amine has a molecular weight of 400.52 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-phenylpiperidin-4-amine is sourced from PubChem (CID 124909525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).