N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,4-dimethoxybenzamide

C23H32N3O3+ — CID 7496469

IUPACN-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCCC2)c(OC)c1
InChIInChI=1S/C23H31N3O3/c1-25(2)18-9-7-17(8-10-18)21(26-13-5-6-14-26)16-24-23(27)20-12-11-19(28-3)15-22(20)29-4/h7-12,15,21H,5-6,13-14,16H2,1-4H3,(H,24,27)/p+1/t21-/m1/s1
InChIKeyKSKBHFWWHCAJBF-OAQYLSRUSA-O
MW398.53 g/mol
LogP1.92
Rot. Bonds8

About N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,4-dimethoxybenzamide

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,4-dimethoxybenzamide (PubChem CID 7496469) has the molecular formula C23H32N3O3+ and a molecular weight of 398.53 g/mol. Its IUPAC name is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,4-dimethoxybenzamide
PubChem CID7496469
Molecular FormulaC23H32N3O3+
Molecular Weight398.53 g/mol
Exact Mass398.24
IUPAC NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCCC2)c(OC)c1
InChIInChI=1S/C23H31N3O3/c1-25(2)18-9-7-17(8-10-18)21(26-13-5-6-14-26)16-24-23(27)20-12-11-19(28-3)15-22(20)29-4/h7-12,15,21H,5-6,13-14,16H2,1-4H3,(H,24,27)/p+1/t21-/m1/s1
InChIKeyKSKBHFWWHCAJBF-OAQYLSRUSA-O
XLogP1.92
TPSA55.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]acetamide
CID 7496484
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-4-methoxybenzamide
CID 7496626
2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]benzamide
CID 7496217
N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N-(2-methoxyethyl)oxamide
CID 7639450
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-4-methylbenzamide
CID 7496511
2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-4-nitrobenzamide
CID 7496507
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-nitrobenzamide
CID 7496380
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]-2-(4-methylphenoxy)acetamide
CID 7496544
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]furan-2-carboxamide
CID 7496461
2,4-dimethoxy-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
CID 9119908
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]cyclopentanecarboxamide
CID 7496290

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,4-dimethoxybenzamide?
The IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,4-dimethoxybenzamide (CID 7496469) is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,4-dimethoxybenzamide.
What is the SMILES notation for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,4-dimethoxybenzamide?
The canonical SMILES for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,4-dimethoxybenzamide is COc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCCC2)c(OC)c1.
What is the InChIKey of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,4-dimethoxybenzamide?
The InChIKey is KSKBHFWWHCAJBF-OAQYLSRUSA-O. The full InChI is InChI=1S/C23H31N3O3/c1-25(2)18-9-7-17(8-10-18)21(26-13-5-6-14-26)16-24-23(27)20-12-11-19(28-3)15-22(20)29-4/h7-12,15,21H,5-6,13-14,16H2,1-4H3,(H,24,27)/p+1/t21-/m1/s1.
What are the key properties of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,4-dimethoxybenzamide?
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,4-dimethoxybenzamide has a molecular weight of 398.53 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,4-dimethoxybenzamide is sourced from PubChem (CID 7496469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).