(3R)-N-methyl-3-[4-[4-[4-[(1R)-3-(methylamino)-1-phenylpropoxy]phenoxy]butoxy]phenoxy]-3-phenylpropan-1-amine

C36H44N2O4 — CID 59046058

IUPAC(3R)-N-methyl-3-[4-[4-[4-[(1R)-3-(methylamino)-1-phenylpropoxy]phenoxy]butoxy]phenoxy]-3-phenylpropan-1-amine
SMILESCNCC[C@@H](Oc1ccc(OCCCCOc2ccc(O[C@H](CCNC)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C36H44N2O4/c1-37-25-23-35(29-11-5-3-6-12-29)41-33-19-15-31(16-20-33)39-27-9-10-28-40-32-17-21-34(22-18-32)42-36(24-26-38-2)30-13-7-4-8-14-30/h3-8,11-22,35-38H,9-10,23-28H2,1-2H3/t35-,36-/m1/s1
InChIKeyVXPSWWAMOUBQPN-LQFQNGICSA-N
MW568.76 g/mol
LogP7.38
Rot. Bonds19

About (3R)-N-methyl-3-[4-[4-[4-[(1R)-3-(methylamino)-1-phenylpropoxy]phenoxy]butoxy]phenoxy]-3-phenylpropan-1-amine

(3R)-N-methyl-3-[4-[4-[4-[(1R)-3-(methylamino)-1-phenylpropoxy]phenoxy]butoxy]phenoxy]-3-phenylpropan-1-amine (PubChem CID 59046058) has the molecular formula C36H44N2O4 and a molecular weight of 568.76 g/mol. Its IUPAC name is (3R)-N-methyl-3-[4-[4-[4-[(1R)-3-(methylamino)-1-phenylpropoxy]phenoxy]butoxy]phenoxy]-3-phenylpropan-1-amine.

Molecular Properties

Compound Name(3R)-N-methyl-3-[4-[4-[4-[(1R)-3-(methylamino)-1-phenylpropoxy]phenoxy]butoxy]phenoxy]-3-phenylpropan-1-amine
PubChem CID59046058
Molecular FormulaC36H44N2O4
Molecular Weight568.76 g/mol
Exact Mass568.33
IUPAC Name(3R)-N-methyl-3-[4-[4-[4-[(1R)-3-(methylamino)-1-phenylpropoxy]phenoxy]butoxy]phenoxy]-3-phenylpropan-1-amine
SMILESCNCC[C@@H](Oc1ccc(OCCCCOc2ccc(O[C@H](CCNC)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C36H44N2O4/c1-37-25-23-35(29-11-5-3-6-12-29)41-33-19-15-31(16-20-33)39-27-9-10-28-40-32-17-21-34(22-18-32)42-36(24-26-38-2)30-13-7-4-8-14-30/h3-8,11-22,35-38H,9-10,23-28H2,1-2H3/t35-,36-/m1/s1
InChIKeyVXPSWWAMOUBQPN-LQFQNGICSA-N
XLogP7.38
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-N-methyl-3-[4-[4-[4-[(1R)-3-(methylamino)-1-phenylpropoxy]phenoxy]butoxy]phenoxy]-3-phenylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Atomoxetine
CID 54841
Atomoxetine Hydrochloride
CID 54840
Nisoxetine
CID 4500
N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine
CID 6850813
Nisoxetine, (-)-
CID 6603938
4-Hydroxyatomoxetine
CID 9816910
(+)-Tomoxetine
CID 6093336
(3H)nisoxetine
CID 53323310
4-[(4-Fluoro-phenyl)-(4-methoxy-phenoxy)-methyl]-piperidine
CID 9796947
N,N-dimethyl-3-phenyl-3-(4-(3-(piperidin-1-yl)propoxy)phenoxy)propan-1-amine
CID 24948507
(3R)-3-(2-iodophenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride
CID 45262285
(3S)-3-(4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride
CID 45262286

Frequently Asked Questions

What is the IUPAC name of (3R)-N-methyl-3-[4-[4-[4-[(1R)-3-(methylamino)-1-phenylpropoxy]phenoxy]butoxy]phenoxy]-3-phenylpropan-1-amine?
The IUPAC name of (3R)-N-methyl-3-[4-[4-[4-[(1R)-3-(methylamino)-1-phenylpropoxy]phenoxy]butoxy]phenoxy]-3-phenylpropan-1-amine (CID 59046058) is (3R)-N-methyl-3-[4-[4-[4-[(1R)-3-(methylamino)-1-phenylpropoxy]phenoxy]butoxy]phenoxy]-3-phenylpropan-1-amine.
What is the SMILES notation for (3R)-N-methyl-3-[4-[4-[4-[(1R)-3-(methylamino)-1-phenylpropoxy]phenoxy]butoxy]phenoxy]-3-phenylpropan-1-amine?
The canonical SMILES for (3R)-N-methyl-3-[4-[4-[4-[(1R)-3-(methylamino)-1-phenylpropoxy]phenoxy]butoxy]phenoxy]-3-phenylpropan-1-amine is CNCC[C@@H](Oc1ccc(OCCCCOc2ccc(O[C@H](CCNC)c3ccccc3)cc2)cc1)c1ccccc1.
What is the InChIKey of (3R)-N-methyl-3-[4-[4-[4-[(1R)-3-(methylamino)-1-phenylpropoxy]phenoxy]butoxy]phenoxy]-3-phenylpropan-1-amine?
The InChIKey is VXPSWWAMOUBQPN-LQFQNGICSA-N. The full InChI is InChI=1S/C36H44N2O4/c1-37-25-23-35(29-11-5-3-6-12-29)41-33-19-15-31(16-20-33)39-27-9-10-28-40-32-17-21-34(22-18-32)42-36(24-26-38-2)30-13-7-4-8-14-30/h3-8,11-22,35-38H,9-10,23-28H2,1-2H3/t35-,36-/m1/s1.
What are the key properties of (3R)-N-methyl-3-[4-[4-[4-[(1R)-3-(methylamino)-1-phenylpropoxy]phenoxy]butoxy]phenoxy]-3-phenylpropan-1-amine?
(3R)-N-methyl-3-[4-[4-[4-[(1R)-3-(methylamino)-1-phenylpropoxy]phenoxy]butoxy]phenoxy]-3-phenylpropan-1-amine has a molecular weight of 568.76 g/mol, XLogP of 7.38, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-methyl-3-[4-[4-[4-[(1R)-3-(methylamino)-1-phenylpropoxy]phenoxy]butoxy]phenoxy]-3-phenylpropan-1-amine is sourced from PubChem (CID 59046058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).