(2S)-2-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)propanamide

C13H16Cl2N2O — CID 51670700

IUPAC(2S)-2-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)propanamide
SMILESC[C@H](Cl)C(=O)Nc1ccc(N2CCCC2)c(Cl)c1
InChIInChI=1S/C13H16Cl2N2O/c1-9(14)13(18)16-10-4-5-12(11(15)8-10)17-6-2-3-7-17/h4-5,8-9H,2-3,6-7H2,1H3,(H,16,18)/t9-/m0/s1
InChIKeyXNNFWLPMQCTRRG-VIFPVBQESA-N
MW287.19 g/mol
LogP3.51
Rot. Bonds3

About (2S)-2-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)propanamide

(2S)-2-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)propanamide (PubChem CID 51670700) has the molecular formula C13H16Cl2N2O and a molecular weight of 287.19 g/mol. Its IUPAC name is (2S)-2-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)propanamide
PubChem CID51670700
Molecular FormulaC13H16Cl2N2O
Molecular Weight287.19 g/mol
Exact Mass286.06
IUPAC Name(2S)-2-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)propanamide
SMILESC[C@H](Cl)C(=O)Nc1ccc(N2CCCC2)c(Cl)c1
InChIInChI=1S/C13H16Cl2N2O/c1-9(14)13(18)16-10-4-5-12(11(15)8-10)17-6-2-3-7-17/h4-5,8-9H,2-3,6-7H2,1H3,(H,16,18)/t9-/m0/s1
InChIKeyXNNFWLPMQCTRRG-VIFPVBQESA-N
XLogP3.51
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,3S)-1-(3-chloro-4-pyrrolidin-1-ylanilino)-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide
CID 97342486
5-[[(2S)-2-chloropropanoyl]amino]-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide
CID 1066160
(2S)-N-[4-(azepan-1-yl)phenyl]-2-chloropropanamide
CID 51869081
5-[[(2S)-2-chloropropanoyl]amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 1064488
N-[1-(3-chloro-4-piperidin-1-ylanilino)-1-oxopropan-2-yl]furan-2-carboxamide
CID 86830485
N-(3-chloro-4-pyrrolidin-1-ylphenyl)-4-propan-2-yloxybenzamide
CID 1227276
2-chloro-5-(2-chloropropanoylamino)benzoic acid
CID 43701854
N-(3-chloro-4-piperidin-1-ylphenyl)-2-methoxyacetamide
CID 47296916
1-(3-chloro-4-piperidin-1-ylphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea
CID 95686874
N-(3-amino-4-piperidin-1-ylphenyl)-2-methylpropanamide
CID 91676092
(2R)-2-chloro-N-(4-methyl-3-morpholin-4-ylphenyl)propanamide
CID 51670668
N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,4-dimethylbenzamide
CID 833887

Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)propanamide?
The IUPAC name of (2S)-2-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)propanamide (CID 51670700) is (2S)-2-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)propanamide.
What is the SMILES notation for (2S)-2-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)propanamide?
The canonical SMILES for (2S)-2-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)propanamide is C[C@H](Cl)C(=O)Nc1ccc(N2CCCC2)c(Cl)c1.
What is the InChIKey of (2S)-2-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)propanamide?
The InChIKey is XNNFWLPMQCTRRG-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16Cl2N2O/c1-9(14)13(18)16-10-4-5-12(11(15)8-10)17-6-2-3-7-17/h4-5,8-9H,2-3,6-7H2,1H3,(H,16,18)/t9-/m0/s1.
What are the key properties of (2S)-2-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)propanamide?
(2S)-2-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)propanamide has a molecular weight of 287.19 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)propanamide is sourced from PubChem (CID 51670700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).