2-(2-aminophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;dihydrochloride

C21H29Cl2N3O2 — CID 22941425

IUPAC2-(2-aminophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;dihydrochloride
SMILESCN(C(=O)Cc1ccccc1N)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl.Cl
InChIInChI=1S/C21H27N3O2.2ClH/c1-23(21(26)13-17-9-5-6-10-19(17)22)20(16-7-3-2-4-8-16)15-24-12-11-18(25)14-24;;/h2-10,18,20,25H,11-15,22H2,1H3;2*1H/t18-,20+;;/m0../s1
InChIKeyACVCBBVXNZYBSC-DJFAPTBBSA-N
MW426.39 g/mol
LogP2.92
Rot. Bonds6

About 2-(2-aminophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;dihydrochloride

2-(2-aminophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;dihydrochloride (PubChem CID 22941425) has the molecular formula C21H29Cl2N3O2 and a molecular weight of 426.39 g/mol. Its IUPAC name is 2-(2-aminophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;dihydrochloride.

Molecular Properties

Compound Name2-(2-aminophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;dihydrochloride
PubChem CID22941425
Molecular FormulaC21H29Cl2N3O2
Molecular Weight426.39 g/mol
Exact Mass425.16
IUPAC Name2-(2-aminophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;dihydrochloride
SMILESCN(C(=O)Cc1ccccc1N)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl.Cl
InChIInChI=1S/C21H27N3O2.2ClH/c1-23(21(26)13-17-9-5-6-10-19(17)22)20(16-7-3-2-4-8-16)15-24-12-11-18(25)14-24;;/h2-10,18,20,25H,11-15,22H2,1H3;2*1H/t18-,20+;;/m0../s1
InChIKeyACVCBBVXNZYBSC-DJFAPTBBSA-N
XLogP2.92
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-aminophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;dihydrochloride 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

N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-(N-methylanilino)acetamide
CID 21074159
N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-[4-[(methylsulfonylmethylamino)methyl]phenyl]acetamide;hydrochloride
CID 22253451
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(4-nitrophenyl)acetamide
CID 57021853
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 11304930
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamido)phenyl]-N-methylacetamide;hydrochloride
CID 23594235
2-[3-(carbamoylamino)phenyl]-N-[(1R)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 67854380
2-(4,5-dichloro-2-nitrophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
CID 10074253
2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-N-[(1S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
CID 159694946
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-[2-(methanesulfonamido)ethyl]phenyl]-N-methylacetamide;hydrochloride
CID 23594231
N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(3-nitrophenyl)acetamide
CID 18653199
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-[4-[(propan-2-ylsulfonylamino)methyl]phenyl]acetamide
CID 23594243
2-(4-chloroanilino)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 67854423

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;dihydrochloride?
The IUPAC name of 2-(2-aminophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;dihydrochloride (CID 22941425) is 2-(2-aminophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;dihydrochloride.
What is the SMILES notation for 2-(2-aminophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;dihydrochloride?
The canonical SMILES for 2-(2-aminophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;dihydrochloride is CN(C(=O)Cc1ccccc1N)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl.Cl.
What is the InChIKey of 2-(2-aminophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;dihydrochloride?
The InChIKey is ACVCBBVXNZYBSC-DJFAPTBBSA-N. The full InChI is InChI=1S/C21H27N3O2.2ClH/c1-23(21(26)13-17-9-5-6-10-19(17)22)20(16-7-3-2-4-8-16)15-24-12-11-18(25)14-24;;/h2-10,18,20,25H,11-15,22H2,1H3;2*1H/t18-,20+;;/m0../s1.
What are the key properties of 2-(2-aminophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;dihydrochloride?
2-(2-aminophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;dihydrochloride has a molecular weight of 426.39 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;dihydrochloride is sourced from PubChem (CID 22941425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).