N-[(1R,2R)-7-amino-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide

C23H27Cl2N3O — CID 22879441

IUPACN-[(1R,2R)-7-amino-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1c2cc(N)ccc2CC[C@H]1N1CCCC1
InChIInChI=1S/C23H27Cl2N3O/c1-27(22(29)13-15-4-8-19(24)20(25)12-15)23-18-14-17(26)7-5-16(18)6-9-21(23)28-10-2-3-11-28/h4-5,7-8,12,14,21,23H,2-3,6,9-11,13,26H2,1H3/t21-,23-/m1/s1
InChIKeyZPPGPFXKFNYEMV-FYYLOGMGSA-N
MW432.40 g/mol
LogP4.73
Rot. Bonds4

About N-[(1R,2R)-7-amino-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide

N-[(1R,2R)-7-amino-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide (PubChem CID 22879441) has the molecular formula C23H27Cl2N3O and a molecular weight of 432.40 g/mol. Its IUPAC name is N-[(1R,2R)-7-amino-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(1R,2R)-7-amino-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide
PubChem CID22879441
Molecular FormulaC23H27Cl2N3O
Molecular Weight432.40 g/mol
Exact Mass431.15
IUPAC NameN-[(1R,2R)-7-amino-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1c2cc(N)ccc2CC[C@H]1N1CCCC1
InChIInChI=1S/C23H27Cl2N3O/c1-27(22(29)13-15-4-8-19(24)20(25)12-15)23-18-14-17(26)7-5-16(18)6-9-21(23)28-10-2-3-11-28/h4-5,7-8,12,14,21,23H,2-3,6,9-11,13,26H2,1H3/t21-,23-/m1/s1
InChIKeyZPPGPFXKFNYEMV-FYYLOGMGSA-N
XLogP4.73
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 54.73
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,2S)-7-nitro-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide;hydrochloride
CID 10345823
N-(5-chloro-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl)-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 14327122
2-(3,4-dichlorophenyl)-N-(5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl)-N-methylacetamide;hydrochloride
CID 22120690
2-[[(5S,6S)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid;hydrochloride
CID 45262793
2-(3,4-dichlorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylcyclohexyl)acetamide;hydrochloride
CID 19872097
O-[[(5R,6R)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl]] N,N-dimethylcarbamothioate
CID 14822172
[(5R,6R)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl] propanoate
CID 14822155
2-(3,4-dichlorophenyl)-N-(5-hydroxyimino-2-pyrrolidin-1-ylcyclohexyl)-N-methylacetamide
CID 73472313
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2R)-3-oxo-2-pyrrolidin-1-ylcyclohexyl]acetamide
CID 22827143
2-(3,4-dichlorophenoxy)-N-methyl-N-(2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 14476603
2-(3,4-dichlorophenyl)-N-(4,5-dimethoxy-2-pyrrolidin-1-ylcyclohexyl)-N-methylacetamide
CID 14673811
2-(3,4-dichlorophenyl)-N-(8-methoxy-3-pyrrolidin-1-yl-3,4-dihydro-2H-chromen-4-yl)-N-methylacetamide
CID 22120707

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-7-amino-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
The IUPAC name of N-[(1R,2R)-7-amino-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide (CID 22879441) is N-[(1R,2R)-7-amino-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide.
What is the SMILES notation for N-[(1R,2R)-7-amino-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
The canonical SMILES for N-[(1R,2R)-7-amino-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide is CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1c2cc(N)ccc2CC[C@H]1N1CCCC1.
What is the InChIKey of N-[(1R,2R)-7-amino-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
The InChIKey is ZPPGPFXKFNYEMV-FYYLOGMGSA-N. The full InChI is InChI=1S/C23H27Cl2N3O/c1-27(22(29)13-15-4-8-19(24)20(25)12-15)23-18-14-17(26)7-5-16(18)6-9-21(23)28-10-2-3-11-28/h4-5,7-8,12,14,21,23H,2-3,6,9-11,13,26H2,1H3/t21-,23-/m1/s1.
What are the key properties of N-[(1R,2R)-7-amino-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
N-[(1R,2R)-7-amino-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide has a molecular weight of 432.40 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-7-amino-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide is sourced from PubChem (CID 22879441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).