[(3S,4R)-3-[[cyclohexyl(methyl)amino]methyl]-4-phenylpyrrolidin-1-yl]-(4-methylphenyl)methanone

C26H34N2O — CID 92991633

IUPAC[(3S,4R)-3-[[cyclohexyl(methyl)amino]methyl]-4-phenylpyrrolidin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2C[C@H](CN(C)C3CCCCC3)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C26H34N2O/c1-20-13-15-22(16-14-20)26(29)28-18-23(17-27(2)24-11-7-4-8-12-24)25(19-28)21-9-5-3-6-10-21/h3,5-6,9-10,13-16,23-25H,4,7-8,11-12,17-19H2,1-2H3/t23-,25-/m0/s1
InChIKeyXWJLQGMZKSNDGA-ZCYQVOJMSA-N
MW390.57 g/mol
LogP5.12
Rot. Bonds5

About [(3S,4R)-3-[[cyclohexyl(methyl)amino]methyl]-4-phenylpyrrolidin-1-yl]-(4-methylphenyl)methanone

[(3S,4R)-3-[[cyclohexyl(methyl)amino]methyl]-4-phenylpyrrolidin-1-yl]-(4-methylphenyl)methanone (PubChem CID 92991633) has the molecular formula C26H34N2O and a molecular weight of 390.57 g/mol. Its IUPAC name is [(3S,4R)-3-[[cyclohexyl(methyl)amino]methyl]-4-phenylpyrrolidin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-[[cyclohexyl(methyl)amino]methyl]-4-phenylpyrrolidin-1-yl]-(4-methylphenyl)methanone
PubChem CID92991633
Molecular FormulaC26H34N2O
Molecular Weight390.57 g/mol
Exact Mass390.27
IUPAC Name[(3S,4R)-3-[[cyclohexyl(methyl)amino]methyl]-4-phenylpyrrolidin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2C[C@H](CN(C)C3CCCCC3)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C26H34N2O/c1-20-13-15-22(16-14-20)26(29)28-18-23(17-27(2)24-11-7-4-8-12-24)25(19-28)21-9-5-3-6-10-21/h3,5-6,9-10,13-16,23-25H,4,7-8,11-12,17-19H2,1-2H3/t23-,25-/m0/s1
InChIKeyXWJLQGMZKSNDGA-ZCYQVOJMSA-N
XLogP5.12
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(3S,4R)-3-[[cyclohexyl(methyl)amino]methyl]-4-phenylpyrrolidin-1-yl]-(4-methylphenyl)methanone with MolForge

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Related Compounds

(4-methylphenyl)-[3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70200360
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride
CID 120746950
[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 46062656
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 120745523
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120746934
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
CID 120744939
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[methyl(propyl)amino]phenyl]methanone;dihydrochloride
CID 120748231
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-propylphenyl)methanone
CID 120746415
N-[[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]-N,2-dimethylpropanamide;hydrochloride
CID 120744563
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 120748120
N-cyclohexyl-N-[[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]benzamide
CID 92992533
N-[[1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-cyclohexylacetamide
CID 42870240

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-[[cyclohexyl(methyl)amino]methyl]-4-phenylpyrrolidin-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [(3S,4R)-3-[[cyclohexyl(methyl)amino]methyl]-4-phenylpyrrolidin-1-yl]-(4-methylphenyl)methanone (CID 92991633) is [(3S,4R)-3-[[cyclohexyl(methyl)amino]methyl]-4-phenylpyrrolidin-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [(3S,4R)-3-[[cyclohexyl(methyl)amino]methyl]-4-phenylpyrrolidin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [(3S,4R)-3-[[cyclohexyl(methyl)amino]methyl]-4-phenylpyrrolidin-1-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2C[C@H](CN(C)C3CCCCC3)[C@H](c3ccccc3)C2)cc1.
What is the InChIKey of [(3S,4R)-3-[[cyclohexyl(methyl)amino]methyl]-4-phenylpyrrolidin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is XWJLQGMZKSNDGA-ZCYQVOJMSA-N. The full InChI is InChI=1S/C26H34N2O/c1-20-13-15-22(16-14-20)26(29)28-18-23(17-27(2)24-11-7-4-8-12-24)25(19-28)21-9-5-3-6-10-21/h3,5-6,9-10,13-16,23-25H,4,7-8,11-12,17-19H2,1-2H3/t23-,25-/m0/s1.
What are the key properties of [(3S,4R)-3-[[cyclohexyl(methyl)amino]methyl]-4-phenylpyrrolidin-1-yl]-(4-methylphenyl)methanone?
[(3S,4R)-3-[[cyclohexyl(methyl)amino]methyl]-4-phenylpyrrolidin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 390.57 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-[[cyclohexyl(methyl)amino]methyl]-4-phenylpyrrolidin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 92991633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).