1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone;hydrochloride

C23H29ClN2O3 — CID 120742688

IUPAC1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone;hydrochloride
SMILESC/C=C/c1ccc(OCC(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c(OC)c1.Cl
InChIInChI=1S/C23H28N2O3.ClH/c1-3-7-17-10-11-21(22(12-17)27-2)28-16-23(26)25-14-19(13-24)20(15-25)18-8-5-4-6-9-18;/h3-12,19-20H,13-16,24H2,1-2H3;1H/b7-3+;/t19-,20+;/m1./s1
InChIKeySLTCXGXZGAFSMZ-HHWJAZPWSA-N
MW416.95 g/mol
LogP3.73
Rot. Bonds7

About 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone;hydrochloride

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone;hydrochloride (PubChem CID 120742688) has the molecular formula C23H29ClN2O3 and a molecular weight of 416.95 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone;hydrochloride
PubChem CID120742688
Molecular FormulaC23H29ClN2O3
Molecular Weight416.95 g/mol
Exact Mass416.19
IUPAC Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone;hydrochloride
SMILESC/C=C/c1ccc(OCC(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c(OC)c1.Cl
InChIInChI=1S/C23H28N2O3.ClH/c1-3-7-17-10-11-21(22(12-17)27-2)28-16-23(26)25-14-19(13-24)20(15-25)18-8-5-4-6-9-18;/h3-12,19-20H,13-16,24H2,1-2H3;1H/b7-3+;/t19-,20+;/m1./s1
InChIKeySLTCXGXZGAFSMZ-HHWJAZPWSA-N
XLogP3.73
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(2-ethylphenoxy)ethanone
CID 120745475
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone;hydrochloride
CID 120743237
1-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119325
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,5-dimethoxyphenyl)propan-1-one;hydrochloride
CID 120742092
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 120743780
ethyl 4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]piperazine-1-carboxylate
CID 36860916
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone;hydrochloride
CID 120743157
2-(2-methoxy-4-prop-1-enylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone
CID 126785977
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone
CID 26532467
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-propoxyethanone;hydrochloride
CID 120742989
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-ethylphenoxy)ethanone
CID 120744914
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 119490153

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone;hydrochloride?
The IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone;hydrochloride (CID 120742688) is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone;hydrochloride.
What is the SMILES notation for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone;hydrochloride?
The canonical SMILES for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone;hydrochloride is C/C=C/c1ccc(OCC(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c(OC)c1.Cl.
What is the InChIKey of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone;hydrochloride?
The InChIKey is SLTCXGXZGAFSMZ-HHWJAZPWSA-N. The full InChI is InChI=1S/C23H28N2O3.ClH/c1-3-7-17-10-11-21(22(12-17)27-2)28-16-23(26)25-14-19(13-24)20(15-25)18-8-5-4-6-9-18;/h3-12,19-20H,13-16,24H2,1-2H3;1H/b7-3+;/t19-,20+;/m1./s1.
What are the key properties of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone;hydrochloride?
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone;hydrochloride has a molecular weight of 416.95 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone;hydrochloride is sourced from PubChem (CID 120742688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).