N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide

C23H32N5O3+ — CID 8975349

IUPACN-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
SMILESCCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)C[NH+]1CCC[C@@H]1c1cccn1C
InChIInChI=1S/C23H31N5O3/c1-4-27(15-22(30)25-19-11-9-18(10-12-19)24-17(2)29)23(31)16-28-14-6-8-21(28)20-7-5-13-26(20)3/h5,7,9-13,21H,4,6,8,14-16H2,1-3H3,(H,24,29)(H,25,30)/p+1/t21-/m1/s1
InChIKeyIHUUDVRLZDCCEG-OAQYLSRUSA-O
MW426.54 g/mol
LogP1.19
Rot. Bonds8

About N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide

N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide (PubChem CID 8975349) has the molecular formula C23H32N5O3+ and a molecular weight of 426.54 g/mol. Its IUPAC name is N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
PubChem CID8975349
Molecular FormulaC23H32N5O3+
Molecular Weight426.54 g/mol
Exact Mass426.25
IUPAC NameN-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
SMILESCCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)C[NH+]1CCC[C@@H]1c1cccn1C
InChIInChI=1S/C23H31N5O3/c1-4-27(15-22(30)25-19-11-9-18(10-12-19)24-17(2)29)23(31)16-28-14-6-8-21(28)20-7-5-13-26(20)3/h5,7,9-13,21H,4,6,8,14-16H2,1-3H3,(H,24,29)(H,25,30)/p+1/t21-/m1/s1
InChIKeyIHUUDVRLZDCCEG-OAQYLSRUSA-O
XLogP1.19
TPSA87.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-ethoxyphenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 8973187
N-(3,4-difluorophenyl)-2-[[2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]acetamide
CID 8976101
2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8973090
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethylacetamide
CID 11931860
N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-2-(4-methylpiperidin-1-yl)acetamide
CID 8557859
N-[(2-methoxyphenyl)methyl]-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 8972819
N-[2-(2-fluorophenyl)ethyl]-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 8976478
N-(2,3-dimethyl-6-nitrophenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 8974960
N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-2-(1-methylpyrazol-3-yl)acetamide
CID 167898226
N,N-diethyl-4-[[2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzamide
CID 8974677
2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 8975863
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 8973030

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide?
The IUPAC name of N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide (CID 8975349) is N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide is CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)C[NH+]1CCC[C@@H]1c1cccn1C.
What is the InChIKey of N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide?
The InChIKey is IHUUDVRLZDCCEG-OAQYLSRUSA-O. The full InChI is InChI=1S/C23H31N5O3/c1-4-27(15-22(30)25-19-11-9-18(10-12-19)24-17(2)29)23(31)16-28-14-6-8-21(28)20-7-5-13-26(20)3/h5,7,9-13,21H,4,6,8,14-16H2,1-3H3,(H,24,29)(H,25,30)/p+1/t21-/m1/s1.
What are the key properties of N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide?
N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide has a molecular weight of 426.54 g/mol, XLogP of 1.19, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8975349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).