1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione;hydrochloride

C23H29ClN2O2 — CID 120744371

IUPAC1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione;hydrochloride
SMILESCCc1ccc(C(=O)CCC(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1.Cl
InChIInChI=1S/C23H28N2O2.ClH/c1-2-17-8-10-19(11-9-17)22(26)12-13-23(27)25-15-20(14-24)21(16-25)18-6-4-3-5-7-18;/h3-11,20-21H,2,12-16,24H2,1H3;1H/t20-,21+;/m1./s1
InChIKeySAHCTMLNXGIQGO-BHDTVMLSSA-N
MW400.95 g/mol
LogP3.83
Rot. Bonds7

About 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione;hydrochloride

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione;hydrochloride (PubChem CID 120744371) has the molecular formula C23H29ClN2O2 and a molecular weight of 400.95 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione;hydrochloride
PubChem CID120744371
Molecular FormulaC23H29ClN2O2
Molecular Weight400.95 g/mol
Exact Mass400.19
IUPAC Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione;hydrochloride
SMILESCCc1ccc(C(=O)CCC(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1.Cl
InChIInChI=1S/C23H28N2O2.ClH/c1-2-17-8-10-19(11-9-17)22(26)12-13-23(27)25-15-20(14-24)21(16-25)18-6-4-3-5-7-18;/h3-11,20-21H,2,12-16,24H2,1H3;1H/t20-,21+;/m1./s1
InChIKeySAHCTMLNXGIQGO-BHDTVMLSSA-N
XLogP3.83
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 120742100
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione;hydrochloride
CID 120743715
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-ethylphenoxy)ethanone
CID 120744914
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 120744822
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one
CID 120744866
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione
CID 120743782
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione
CID 120744202
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(diethylamino)ethanone;dihydrochloride
CID 120742298
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N,N-dimethyl-5-oxopentanamide;hydrochloride
CID 120743515
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(3,4-dichlorophenyl)propan-1-one;hydrochloride
CID 120742082
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 120744952
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride
CID 120744403

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione;hydrochloride?
The IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione;hydrochloride (CID 120744371) is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione;hydrochloride?
The canonical SMILES for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione;hydrochloride is CCc1ccc(C(=O)CCC(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1.Cl.
What is the InChIKey of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione;hydrochloride?
The InChIKey is SAHCTMLNXGIQGO-BHDTVMLSSA-N. The full InChI is InChI=1S/C23H28N2O2.ClH/c1-2-17-8-10-19(11-9-17)22(26)12-13-23(27)25-15-20(14-24)21(16-25)18-6-4-3-5-7-18;/h3-11,20-21H,2,12-16,24H2,1H3;1H/t20-,21+;/m1./s1.
What are the key properties of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione;hydrochloride?
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione;hydrochloride has a molecular weight of 400.95 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione;hydrochloride is sourced from PubChem (CID 120744371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).