ethyl 4-oxo-4-[3-(propan-2-ylcarbamoyl)-4-pyrrolidin-1-ylanilino]butanoate

C20H29N3O4 — CID 42751125

IUPACethyl 4-oxo-4-[3-(propan-2-ylcarbamoyl)-4-pyrrolidin-1-ylanilino]butanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(N2CCCC2)c(C(=O)NC(C)C)c1
InChIInChI=1S/C20H29N3O4/c1-4-27-19(25)10-9-18(24)22-15-7-8-17(23-11-5-6-12-23)16(13-15)20(26)21-14(2)3/h7-8,13-14H,4-6,9-12H2,1-3H3,(H,21,26)(H,22,24)
InChIKeyIFRQSXSVPFATRC-UHFFFAOYSA-N
MW375.47 g/mol
LogP2.71
Rot. Bonds8

About ethyl 4-oxo-4-[3-(propan-2-ylcarbamoyl)-4-pyrrolidin-1-ylanilino]butanoate

ethyl 4-oxo-4-[3-(propan-2-ylcarbamoyl)-4-pyrrolidin-1-ylanilino]butanoate (PubChem CID 42751125) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is ethyl 4-oxo-4-[3-(propan-2-ylcarbamoyl)-4-pyrrolidin-1-ylanilino]butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-[3-(propan-2-ylcarbamoyl)-4-pyrrolidin-1-ylanilino]butanoate
PubChem CID42751125
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Nameethyl 4-oxo-4-[3-(propan-2-ylcarbamoyl)-4-pyrrolidin-1-ylanilino]butanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(N2CCCC2)c(C(=O)NC(C)C)c1
InChIInChI=1S/C20H29N3O4/c1-4-27-19(25)10-9-18(24)22-15-7-8-17(23-11-5-6-12-23)16(13-15)20(26)21-14(2)3/h7-8,13-14H,4-6,9-12H2,1-3H3,(H,21,26)(H,22,24)
InChIKeyIFRQSXSVPFATRC-UHFFFAOYSA-N
XLogP2.71
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-(3-ethoxycarbonyl-4-piperidin-1-ylanilino)-4-oxobutanoate
CID 6930029
N-[(2S)-butan-2-yl]-5-(3-phenylpropanoylamino)-2-pyrrolidin-1-ylbenzamide
CID 1059153
5-(butanoylamino)-N-(2-methylpropyl)-2-pyrrolidin-1-ylbenzamide
CID 771427
ethyl 4-oxo-4-(3-pyrrolidin-1-ylanilino)butanoate
CID 61062260
5-(decanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide
CID 4546349
N-[(2S)-butan-2-yl]-5-(dimethylcarbamoylamino)-2-pyrrolidin-1-ylbenzamide
CID 771510
N-butan-2-yl-5-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzamide
CID 42755696
N-butan-2-yl-5-[[2-(4-fluorophenyl)acetyl]amino]-2-piperidin-1-ylbenzamide
CID 3646129
N-[(2R)-butan-2-yl]-5-[(4-chlorophenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 1065276
N-[(2R)-butan-2-yl]-5-(2,2-dimethylpropanoylamino)-2-piperidin-1-ylbenzamide
CID 7129874
N-butan-2-yl-5-[(4-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 42756297
5-(butylsulfonylamino)-N-propan-2-yl-2-pyrrolidin-1-ylbenzamide
CID 42751690

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-[3-(propan-2-ylcarbamoyl)-4-pyrrolidin-1-ylanilino]butanoate?
The IUPAC name of ethyl 4-oxo-4-[3-(propan-2-ylcarbamoyl)-4-pyrrolidin-1-ylanilino]butanoate (CID 42751125) is ethyl 4-oxo-4-[3-(propan-2-ylcarbamoyl)-4-pyrrolidin-1-ylanilino]butanoate.
What is the SMILES notation for ethyl 4-oxo-4-[3-(propan-2-ylcarbamoyl)-4-pyrrolidin-1-ylanilino]butanoate?
The canonical SMILES for ethyl 4-oxo-4-[3-(propan-2-ylcarbamoyl)-4-pyrrolidin-1-ylanilino]butanoate is CCOC(=O)CCC(=O)Nc1ccc(N2CCCC2)c(C(=O)NC(C)C)c1.
What is the InChIKey of ethyl 4-oxo-4-[3-(propan-2-ylcarbamoyl)-4-pyrrolidin-1-ylanilino]butanoate?
The InChIKey is IFRQSXSVPFATRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-4-27-19(25)10-9-18(24)22-15-7-8-17(23-11-5-6-12-23)16(13-15)20(26)21-14(2)3/h7-8,13-14H,4-6,9-12H2,1-3H3,(H,21,26)(H,22,24).
What are the key properties of ethyl 4-oxo-4-[3-(propan-2-ylcarbamoyl)-4-pyrrolidin-1-ylanilino]butanoate?
ethyl 4-oxo-4-[3-(propan-2-ylcarbamoyl)-4-pyrrolidin-1-ylanilino]butanoate has a molecular weight of 375.47 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-[3-(propan-2-ylcarbamoyl)-4-pyrrolidin-1-ylanilino]butanoate is sourced from PubChem (CID 42751125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).