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

C21H25Cl2N3O — CID 10456060

IUPACN-[(1S)-1-(3-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(N)c1
InChIInChI=1S/C21H25Cl2N3O/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/t20-/m1/s1
InChIKeyGZGGYQMNFMHDFI-HXUWFJFHSA-N
MW406.36 g/mol
LogP4.41
Rot. Bonds6

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

N-[(1S)-1-(3-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide (PubChem CID 10456060) has the molecular formula C21H25Cl2N3O and a molecular weight of 406.36 g/mol. Its IUPAC name is N-[(1S)-1-(3-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
PubChem CID10456060
Molecular FormulaC21H25Cl2N3O
Molecular Weight406.36 g/mol
Exact Mass405.14
IUPAC NameN-[(1S)-1-(3-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(N)c1
InChIInChI=1S/C21H25Cl2N3O/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/t20-/m1/s1
InChIKeyGZGGYQMNFMHDFI-HXUWFJFHSA-N
XLogP4.41
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 3082718
2-(3,4-Dichlorophenyl)-N-methyl-N-(1-(3-isothiocyanatophenyl)-2-(1-pyrrolidinyl)ethyl)acetamide
CID 127914
2-(3,4-Dichloro-phenyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
CID 4545429
N-[1-(4-Amino-phenyl)-2-pyrrolidin-1-yl-ethyl]-2-(3,4-dichloro-phenyl)-N-methyl-acetamide
CID 10431434
3-(3,4-Dichloro-phenyl)-1-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-1,3,4,7-tetrahydro-azepin-2-one
CID 22573205
(S)-3-Amino-N-[3-((S)-1-{[2-(3,4-dichloro-phenyl)-acetyl]-methyl-amino}-2-pyrrolidin-1-yl-ethyl)-phenyl]-succinamic acid
CID 9871376
(2S)-2-amino-4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoic acid
CID 11800139
2-(2-Amino-3,4-dichloro-phenyl)-N-methyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
CID 44320593
2-(3,4-Dichloro-phenyl)-N-(2-pyrrolidin-1-yl-cyclohexyl)-acetamide
CID 6712729
3-(3,4-Dichloro-phenyl)-1-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-1H-pyridin-2-one
CID 9801830
N-(4-(3,4-dichlorobenzamido)benzyl)-N,N-dimethylcyclopentanaminium
CID 11718088
2-(3,4-Dichloro-phenyl)-N-methyl-N-((R)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
CID 14804469

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
The IUPAC name of N-[(1S)-1-(3-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide (CID 10456060) is N-[(1S)-1-(3-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide.
What is the SMILES notation for N-[(1S)-1-(3-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
The canonical SMILES for N-[(1S)-1-(3-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide is CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(N)c1.
What is the InChIKey of N-[(1S)-1-(3-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
The InChIKey is GZGGYQMNFMHDFI-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H25Cl2N3O/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/t20-/m1/s1.
What are the key properties of N-[(1S)-1-(3-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
N-[(1S)-1-(3-aminophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide has a molecular weight of 406.36 g/mol, XLogP of 4.41, 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 is sourced from PubChem (CID 10456060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).