N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide

C23H30ClN4O2+ — CID 7192543

IUPACN'-(3-chloro-4-methylphenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide
SMILESCc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCCC2)cc1Cl
InChIInChI=1S/C23H29ClN4O2/c1-16-6-9-18(14-20(16)24)26-23(30)22(29)25-15-21(28-12-4-5-13-28)17-7-10-19(11-8-17)27(2)3/h6-11,14,21H,4-5,12-13,15H2,1-3H3,(H,25,29)(H,26,30)/p+1/t21-/m0/s1
InChIKeyWDDKCPJQIKMDII-NRFANRHFSA-O
MW429.97 g/mol
LogP2.19
Rot. Bonds6

About N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide

N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide (PubChem CID 7192543) has the molecular formula C23H30ClN4O2+ and a molecular weight of 429.97 g/mol. Its IUPAC name is N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide.

Molecular Properties

Compound NameN'-(3-chloro-4-methylphenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide
PubChem CID7192543
Molecular FormulaC23H30ClN4O2+
Molecular Weight429.97 g/mol
Exact Mass429.21
IUPAC NameN'-(3-chloro-4-methylphenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide
SMILESCc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCCC2)cc1Cl
InChIInChI=1S/C23H29ClN4O2/c1-16-6-9-18(14-20(16)24)26-23(30)22(29)25-15-21(28-12-4-5-13-28)17-7-10-19(11-8-17)27(2)3/h6-11,14,21H,4-5,12-13,15H2,1-3H3,(H,25,29)(H,26,30)/p+1/t21-/m0/s1
InChIKeyWDDKCPJQIKMDII-NRFANRHFSA-O
XLogP2.19
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.97
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-[4-(dimethylamino)phenyl]-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide
CID 7644820
2-[[2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium
CID 7639443
1-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methylphenyl)urea
CID 7496614
N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N-(2-methoxyethyl)oxamide
CID 7639450
N'-(2,2-dimethoxyethyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide
CID 7639483
2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]benzamide
CID 7496217
N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
CID 41398259
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3,4-dimethylphenyl)oxamide
CID 18583705
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N'-(2-ethoxyphenyl)oxamide
CID 7644813
N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide
CID 97106034
N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N-(2-methylpropyl)oxamide
CID 7645319
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-N'-(3,4-dimethylphenyl)oxamide
CID 7192699

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide?
The IUPAC name of N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide (CID 7192543) is N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide.
What is the SMILES notation for N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide?
The canonical SMILES for N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide is Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCCC2)cc1Cl.
What is the InChIKey of N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide?
The InChIKey is WDDKCPJQIKMDII-NRFANRHFSA-O. The full InChI is InChI=1S/C23H29ClN4O2/c1-16-6-9-18(14-20(16)24)26-23(30)22(29)25-15-21(28-12-4-5-13-28)17-7-10-19(11-8-17)27(2)3/h6-11,14,21H,4-5,12-13,15H2,1-3H3,(H,25,29)(H,26,30)/p+1/t21-/m0/s1.
What are the key properties of N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide?
N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide has a molecular weight of 429.97 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide is sourced from PubChem (CID 7192543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).