3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,2-dimethylpropanamide

C19H31ClN3O+ — CID 7496527

IUPAC3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,2-dimethylpropanamide
SMILESCN(C)c1ccc([C@H](CNC(=O)C(C)(C)CCl)[NH+]2CCCC2)cc1
InChIInChI=1S/C19H30ClN3O/c1-19(2,14-20)18(24)21-13-17(23-11-5-6-12-23)15-7-9-16(10-8-15)22(3)4/h7-10,17H,5-6,11-14H2,1-4H3,(H,21,24)/p+1/t17-/m0/s1
InChIKeyOYMZLRUCNILPLG-KRWDZBQOSA-O
MW352.93 g/mol
LogP1.85
Rot. Bonds7

About 3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,2-dimethylpropanamide

3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,2-dimethylpropanamide (PubChem CID 7496527) has the molecular formula C19H31ClN3O+ and a molecular weight of 352.93 g/mol. Its IUPAC name is 3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,2-dimethylpropanamide
PubChem CID7496527
Molecular FormulaC19H31ClN3O+
Molecular Weight352.93 g/mol
Exact Mass352.22
IUPAC Name3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,2-dimethylpropanamide
SMILESCN(C)c1ccc([C@H](CNC(=O)C(C)(C)CCl)[NH+]2CCCC2)cc1
InChIInChI=1S/C19H30ClN3O/c1-19(2,14-20)18(24)21-13-17(23-11-5-6-12-23)15-7-9-16(10-8-15)22(3)4/h7-10,17H,5-6,11-14H2,1-4H3,(H,21,24)/p+1/t17-/m0/s1
InChIKeyOYMZLRUCNILPLG-KRWDZBQOSA-O
XLogP1.85
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.93
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,2-dimethylpropanamide
CID 7496443
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]cyclopentanecarboxamide
CID 7496290
N'-[4-(dimethylamino)phenyl]-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide
CID 7644820
2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]benzamide
CID 7496217
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-4-methylbenzamide
CID 7496511
N'-(2,2-dimethoxyethyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide
CID 7639483
N'-tert-butyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide
CID 7645048
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]acetamide
CID 7496841
3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,2-dimethylpropanamide
CID 7497289
1-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methylphenyl)urea
CID 7496614
[2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoethyl] 2-methylpropanoate
CID 7496519
N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N-(2-methoxyethyl)oxamide
CID 7639450

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,2-dimethylpropanamide?
The IUPAC name of 3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,2-dimethylpropanamide (CID 7496527) is 3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,2-dimethylpropanamide is CN(C)c1ccc([C@H](CNC(=O)C(C)(C)CCl)[NH+]2CCCC2)cc1.
What is the InChIKey of 3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,2-dimethylpropanamide?
The InChIKey is OYMZLRUCNILPLG-KRWDZBQOSA-O. The full InChI is InChI=1S/C19H30ClN3O/c1-19(2,14-20)18(24)21-13-17(23-11-5-6-12-23)15-7-9-16(10-8-15)22(3)4/h7-10,17H,5-6,11-14H2,1-4H3,(H,21,24)/p+1/t17-/m0/s1.
What are the key properties of 3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,2-dimethylpropanamide?
3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,2-dimethylpropanamide has a molecular weight of 352.93 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 7496527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).