N-[(1S)-1-(3-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2,2-diphenylacetamide;hydrochloride

C27H32ClN3O2 — CID 45265456

IUPACN-[(1S)-1-(3-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2,2-diphenylacetamide;hydrochloride
SMILESCN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1cccc(N)c1.Cl
InChIInChI=1S/C27H31N3O2.ClH/c1-29(25(19-30-16-15-24(31)18-30)22-13-8-14-23(28)17-22)27(32)26(20-9-4-2-5-10-20)21-11-6-3-7-12-21;/h2-14,17,24-26,31H,15-16,18-19,28H2,1H3;1H/t24-,25+;/m0./s1
InChIKeyVRQAYTYNKZTBGE-CLSOAGJSSA-N
MW466.03 g/mol
LogP4.09
Rot. Bonds7

About N-[(1S)-1-(3-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2,2-diphenylacetamide;hydrochloride

N-[(1S)-1-(3-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2,2-diphenylacetamide;hydrochloride (PubChem CID 45265456) has the molecular formula C27H32ClN3O2 and a molecular weight of 466.03 g/mol. Its IUPAC name is N-[(1S)-1-(3-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2,2-diphenylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[(1S)-1-(3-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2,2-diphenylacetamide;hydrochloride
PubChem CID45265456
Molecular FormulaC27H32ClN3O2
Molecular Weight466.03 g/mol
Exact Mass465.22
IUPAC NameN-[(1S)-1-(3-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2,2-diphenylacetamide;hydrochloride
SMILESCN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1cccc(N)c1.Cl
InChIInChI=1S/C27H31N3O2.ClH/c1-29(25(19-30-16-15-24(31)18-30)22-13-8-14-23(28)17-22)27(32)26(20-9-4-2-5-10-20)21-11-6-3-7-12-21;/h2-14,17,24-26,31H,15-16,18-19,28H2,1H3;1H/t24-,25+;/m0./s1
InChIKeyVRQAYTYNKZTBGE-CLSOAGJSSA-N
XLogP4.09
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.03
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2,2-diphenylacetamide;hydrochloride?
The IUPAC name of N-[(1S)-1-(3-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2,2-diphenylacetamide;hydrochloride (CID 45265456) is N-[(1S)-1-(3-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2,2-diphenylacetamide;hydrochloride.
What is the SMILES notation for N-[(1S)-1-(3-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2,2-diphenylacetamide;hydrochloride?
The canonical SMILES for N-[(1S)-1-(3-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2,2-diphenylacetamide;hydrochloride is CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1cccc(N)c1.Cl.
What is the InChIKey of N-[(1S)-1-(3-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2,2-diphenylacetamide;hydrochloride?
The InChIKey is VRQAYTYNKZTBGE-CLSOAGJSSA-N. The full InChI is InChI=1S/C27H31N3O2.ClH/c1-29(25(19-30-16-15-24(31)18-30)22-13-8-14-23(28)17-22)27(32)26(20-9-4-2-5-10-20)21-11-6-3-7-12-21;/h2-14,17,24-26,31H,15-16,18-19,28H2,1H3;1H/t24-,25+;/m0./s1.
What are the key properties of N-[(1S)-1-(3-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2,2-diphenylacetamide;hydrochloride?
N-[(1S)-1-(3-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2,2-diphenylacetamide;hydrochloride has a molecular weight of 466.03 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2,2-diphenylacetamide;hydrochloride is sourced from PubChem (CID 45265456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).