N-[(1S)-1-(3-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide;hydrochloride

C21H26Cl3N3O — CID 10456059

IUPACN-[(1S)-1-(3-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide;hydrochloride
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(N)c1.Cl
InChIInChI=1S/C21H25Cl2N3O.ClH/c1-25(21(27)12-15-7-8-18(22)19(23)11-15)20(14-26-9-2-3-10-26)16-5-4-6-17(24)13-16;/h4-8,11,13,20H,2-3,9-10,12,14,24H2,1H3;1H/t20-;/m1./s1
InChIKeyZMPYWGLWKIVMGP-VEIFNGETSA-N
MW442.82 g/mol
LogP4.84
Rot. Bonds6

About N-[(1S)-1-(3-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide;hydrochloride

N-[(1S)-1-(3-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide;hydrochloride (PubChem CID 10456059) has the molecular formula C21H26Cl3N3O and a molecular weight of 442.82 g/mol. Its IUPAC name is N-[(1S)-1-(3-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[(1S)-1-(3-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide;hydrochloride
PubChem CID10456059
Molecular FormulaC21H26Cl3N3O
Molecular Weight442.82 g/mol
Exact Mass441.11
IUPAC NameN-[(1S)-1-(3-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide;hydrochloride
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(N)c1.Cl
InChIInChI=1S/C21H25Cl2N3O.ClH/c1-25(21(27)12-15-7-8-18(22)19(23)11-15)20(14-26-9-2-3-10-26)16-5-4-6-17(24)13-16;/h4-8,11,13,20H,2-3,9-10,12,14,24H2,1H3;1H/t20-;/m1./s1
InChIKeyZMPYWGLWKIVMGP-VEIFNGETSA-N
XLogP4.84
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.82
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide;hydrochloride?
The IUPAC name of N-[(1S)-1-(3-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide;hydrochloride (CID 10456059) is N-[(1S)-1-(3-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide;hydrochloride.
What is the SMILES notation for N-[(1S)-1-(3-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide;hydrochloride?
The canonical SMILES for N-[(1S)-1-(3-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide;hydrochloride is CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(N)c1.Cl.
What is the InChIKey of N-[(1S)-1-(3-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide;hydrochloride?
The InChIKey is ZMPYWGLWKIVMGP-VEIFNGETSA-N. The full InChI is InChI=1S/C21H25Cl2N3O.ClH/c1-25(21(27)12-15-7-8-18(22)19(23)11-15)20(14-26-9-2-3-10-26)16-5-4-6-17(24)13-16;/h4-8,11,13,20H,2-3,9-10,12,14,24H2,1H3;1H/t20-;/m1./s1.
What are the key properties of N-[(1S)-1-(3-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide;hydrochloride?
N-[(1S)-1-(3-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide;hydrochloride has a molecular weight of 442.82 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide;hydrochloride is sourced from PubChem (CID 10456059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).