(2S,3R)-N-methyl-3-[4-[(1R,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropoxy]butoxy]-2-naphthalen-2-yl-3-phenylpropan-1-amine

C44H48N2O2 — CID 68761263

IUPAC(2S,3R)-N-methyl-3-[4-[(1R,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropoxy]butoxy]-2-naphthalen-2-yl-3-phenylpropan-1-amine
SMILESCNC[C@H](c1ccc2ccccc2c1)[C@@H](OCCCCO[C@@H](c1ccccc1)[C@H](CNC)c1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C44H48N2O2/c1-45-31-41(39-25-23-33-15-9-11-21-37(33)29-39)43(35-17-5-3-6-18-35)47-27-13-14-28-48-44(36-19-7-4-8-20-36)42(32-46-2)40-26-24-34-16-10-12-22-38(34)30-40/h3-12,15-26,29-30,41-46H,13-14,27-28,31-32H2,1-2H3/t41-,42-,43+,44+/m1/s1
InChIKeyOMSRAWLZSDJALM-QHQGJXSCSA-N
MW636.88 g/mol
LogP9.60
Rot. Bonds17

About (2S,3R)-N-methyl-3-[4-[(1R,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropoxy]butoxy]-2-naphthalen-2-yl-3-phenylpropan-1-amine

(2S,3R)-N-methyl-3-[4-[(1R,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropoxy]butoxy]-2-naphthalen-2-yl-3-phenylpropan-1-amine (PubChem CID 68761263) has the molecular formula C44H48N2O2 and a molecular weight of 636.88 g/mol. Its IUPAC name is (2S,3R)-N-methyl-3-[4-[(1R,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropoxy]butoxy]-2-naphthalen-2-yl-3-phenylpropan-1-amine.

Molecular Properties

Compound Name(2S,3R)-N-methyl-3-[4-[(1R,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropoxy]butoxy]-2-naphthalen-2-yl-3-phenylpropan-1-amine
PubChem CID68761263
Molecular FormulaC44H48N2O2
Molecular Weight636.88 g/mol
Exact Mass636.37
IUPAC Name(2S,3R)-N-methyl-3-[4-[(1R,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropoxy]butoxy]-2-naphthalen-2-yl-3-phenylpropan-1-amine
SMILESCNC[C@H](c1ccc2ccccc2c1)[C@@H](OCCCCO[C@@H](c1ccccc1)[C@H](CNC)c1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C44H48N2O2/c1-45-31-41(39-25-23-33-15-9-11-21-37(33)29-39)43(35-17-5-3-6-18-35)47-27-13-14-28-48-44(36-19-7-4-8-20-36)42(32-46-2)40-26-24-34-16-10-12-22-38(34)30-40/h3-12,15-26,29-30,41-46H,13-14,27-28,31-32H2,1-2H3/t41-,42-,43+,44+/m1/s1
InChIKeyOMSRAWLZSDJALM-QHQGJXSCSA-N
XLogP9.60
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.88
LogP ≤ 59.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3R)-N-methyl-3-[4-[(1R,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropoxy]butoxy]-2-naphthalen-2-yl-3-phenylpropan-1-amine with MolForge

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Related Compounds

(3S)-3-methoxy-N-methyl-2-naphthalen-2-yl-3-phenylpropan-1-amine
CID 68760026
(1R,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropan-1-ol
CID 20631903
(2S)-3-chloro-N-methyl-2-naphthalen-2-yl-3-phenylpropan-1-amine
CID 68762237
(1S,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropan-1-ol;hydrochloride
CID 68765069
(2R)-2-ethoxy-N-methyl-2-naphthalen-2-ylethanamine
CID 95001736
(2S,3R)-4,4-dimethyl-1-(methylamino)-2-naphthalen-2-ylpentan-3-ol
CID 20631914
1-(methylamino)-2-naphthalen-2-ylheptan-3-ol
CID 70875702
N-methyl-2-naphthalen-2-ylpropan-1-amine
CID 19847434
(1R)-1-(4-fluorophenyl)-3-(methylamino)-2-naphthalen-2-ylpropan-1-ol
CID 67204623
(2S)-N-methyl-2-naphthalen-2-yl-3-phenylpropan-1-amine
CID 68735781
3-(methylamino)-2-naphthalen-2-yl-1-pyridin-4-ylpropan-1-ol
CID 118675562
(2S)-N-methyl-2-naphthalen-2-yl-3-phenylpropan-1-amine;hydrochloride
CID 68735780

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-methyl-3-[4-[(1R,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropoxy]butoxy]-2-naphthalen-2-yl-3-phenylpropan-1-amine?
The IUPAC name of (2S,3R)-N-methyl-3-[4-[(1R,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropoxy]butoxy]-2-naphthalen-2-yl-3-phenylpropan-1-amine (CID 68761263) is (2S,3R)-N-methyl-3-[4-[(1R,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropoxy]butoxy]-2-naphthalen-2-yl-3-phenylpropan-1-amine.
What is the SMILES notation for (2S,3R)-N-methyl-3-[4-[(1R,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropoxy]butoxy]-2-naphthalen-2-yl-3-phenylpropan-1-amine?
The canonical SMILES for (2S,3R)-N-methyl-3-[4-[(1R,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropoxy]butoxy]-2-naphthalen-2-yl-3-phenylpropan-1-amine is CNC[C@H](c1ccc2ccccc2c1)[C@@H](OCCCCO[C@@H](c1ccccc1)[C@H](CNC)c1ccc2ccccc2c1)c1ccccc1.
What is the InChIKey of (2S,3R)-N-methyl-3-[4-[(1R,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropoxy]butoxy]-2-naphthalen-2-yl-3-phenylpropan-1-amine?
The InChIKey is OMSRAWLZSDJALM-QHQGJXSCSA-N. The full InChI is InChI=1S/C44H48N2O2/c1-45-31-41(39-25-23-33-15-9-11-21-37(33)29-39)43(35-17-5-3-6-18-35)47-27-13-14-28-48-44(36-19-7-4-8-20-36)42(32-46-2)40-26-24-34-16-10-12-22-38(34)30-40/h3-12,15-26,29-30,41-46H,13-14,27-28,31-32H2,1-2H3/t41-,42-,43+,44+/m1/s1.
What are the key properties of (2S,3R)-N-methyl-3-[4-[(1R,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropoxy]butoxy]-2-naphthalen-2-yl-3-phenylpropan-1-amine?
(2S,3R)-N-methyl-3-[4-[(1R,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropoxy]butoxy]-2-naphthalen-2-yl-3-phenylpropan-1-amine has a molecular weight of 636.88 g/mol, XLogP of 9.60, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-methyl-3-[4-[(1R,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropoxy]butoxy]-2-naphthalen-2-yl-3-phenylpropan-1-amine is sourced from PubChem (CID 68761263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).