N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N'-(2-ethoxyphenyl)oxamide

C24H33N4O3+ — CID 7644813

IUPACN-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N'-(2-ethoxyphenyl)oxamide
SMILESCCOc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCCC1
InChIInChI=1S/C24H32N4O3/c1-4-31-22-10-6-5-9-20(22)26-24(30)23(29)25-17-21(28-15-7-8-16-28)18-11-13-19(14-12-18)27(2)3/h5-6,9-14,21H,4,7-8,15-17H2,1-3H3,(H,25,29)(H,26,30)/p+1/t21-/m1/s1
InChIKeyMOBAYNZXIIPJHM-OAQYLSRUSA-O
MW425.55 g/mol
LogP1.63
Rot. Bonds8

About N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N'-(2-ethoxyphenyl)oxamide

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N'-(2-ethoxyphenyl)oxamide (PubChem CID 7644813) has the molecular formula C24H33N4O3+ and a molecular weight of 425.55 g/mol. Its IUPAC name is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N'-(2-ethoxyphenyl)oxamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N'-(2-ethoxyphenyl)oxamide
PubChem CID7644813
Molecular FormulaC24H33N4O3+
Molecular Weight425.55 g/mol
Exact Mass425.25
IUPAC NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N'-(2-ethoxyphenyl)oxamide
SMILESCCOc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCCC1
InChIInChI=1S/C24H32N4O3/c1-4-31-22-10-6-5-9-20(22)26-24(30)23(29)25-17-21(28-15-7-8-16-28)18-11-13-19(14-12-18)27(2)3/h5-6,9-14,21H,4,7-8,15-17H2,1-3H3,(H,25,29)(H,26,30)/p+1/t21-/m1/s1
InChIKeyMOBAYNZXIIPJHM-OAQYLSRUSA-O
XLogP1.63
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 51.63
H-Bond Donors ≤ 53
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'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-N'-(2-ethoxyphenyl)oxamide
CID 7192247
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-N'-(2-methoxyphenyl)oxamide
CID 7192679
N'-[4-(dimethylamino)phenyl]-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide
CID 7644820
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(2-ethoxyphenyl)oxamide
CID 43996750
N'-(2,2-dimethoxyethyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide
CID 7639483
N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N-(2-methoxyethyl)oxamide
CID 7639450
N-[4-(dimethylamino)phenyl]-N'-(2-ethoxyphenyl)oxamide
CID 45001237
N'-(2-methoxyphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
CID 7384882
2-[[2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium
CID 7639443
N-[3-[4-(dimethylamino)phenyl]propyl]-N'-(2-ethoxyphenyl)oxamide
CID 16892036
N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide
CID 7192543
1-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-(2-ethoxyphenyl)urea
CID 30294175

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N'-(2-ethoxyphenyl)oxamide?
The IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N'-(2-ethoxyphenyl)oxamide (CID 7644813) is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N'-(2-ethoxyphenyl)oxamide.
What is the SMILES notation for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N'-(2-ethoxyphenyl)oxamide?
The canonical SMILES for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N'-(2-ethoxyphenyl)oxamide is CCOc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCCC1.
What is the InChIKey of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N'-(2-ethoxyphenyl)oxamide?
The InChIKey is MOBAYNZXIIPJHM-OAQYLSRUSA-O. The full InChI is InChI=1S/C24H32N4O3/c1-4-31-22-10-6-5-9-20(22)26-24(30)23(29)25-17-21(28-15-7-8-16-28)18-11-13-19(14-12-18)27(2)3/h5-6,9-14,21H,4,7-8,15-17H2,1-3H3,(H,25,29)(H,26,30)/p+1/t21-/m1/s1.
What are the key properties of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N'-(2-ethoxyphenyl)oxamide?
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N'-(2-ethoxyphenyl)oxamide has a molecular weight of 425.55 g/mol, XLogP of 1.63, 8 rotatable bonds, 3 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]-N'-(2-ethoxyphenyl)oxamide is sourced from PubChem (CID 7644813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).