ethyl 4-[4-(dimethylamino)-3-(2-methoxyethylcarbamoyl)anilino]-4-oxobutanoate

C18H27N3O5 — CID 42747552

IUPACethyl 4-[4-(dimethylamino)-3-(2-methoxyethylcarbamoyl)anilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(N(C)C)c(C(=O)NCCOC)c1
InChIInChI=1S/C18H27N3O5/c1-5-26-17(23)9-8-16(22)20-13-6-7-15(21(2)3)14(12-13)18(24)19-10-11-25-4/h6-7,12H,5,8-11H2,1-4H3,(H,19,24)(H,20,22)
InChIKeyRVHRKJYVOAJIMB-UHFFFAOYSA-N
MW365.43 g/mol
LogP1.41
Rot. Bonds10

About ethyl 4-[4-(dimethylamino)-3-(2-methoxyethylcarbamoyl)anilino]-4-oxobutanoate

ethyl 4-[4-(dimethylamino)-3-(2-methoxyethylcarbamoyl)anilino]-4-oxobutanoate (PubChem CID 42747552) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is ethyl 4-[4-(dimethylamino)-3-(2-methoxyethylcarbamoyl)anilino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(dimethylamino)-3-(2-methoxyethylcarbamoyl)anilino]-4-oxobutanoate
PubChem CID42747552
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Nameethyl 4-[4-(dimethylamino)-3-(2-methoxyethylcarbamoyl)anilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(N(C)C)c(C(=O)NCCOC)c1
InChIInChI=1S/C18H27N3O5/c1-5-26-17(23)9-8-16(22)20-13-6-7-15(21(2)3)14(12-13)18(24)19-10-11-25-4/h6-7,12H,5,8-11H2,1-4H3,(H,19,24)(H,20,22)
InChIKeyRVHRKJYVOAJIMB-UHFFFAOYSA-N
XLogP1.41
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)-5-(hexanoylamino)-N-(3-methoxypropyl)benzamide
CID 3535205
2-(dimethylamino)-N-(2-methoxyethyl)-5-[(4-methylbenzoyl)amino]benzamide
CID 4036231
5-(butylcarbamoylamino)-2-(dimethylamino)-N-(2-methoxyethyl)benzamide
CID 3667525
5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(dimethylamino)-N-(2-methoxyethyl)benzamide
CID 3905630
N-[4-(dimethylamino)-3-(2-methoxyethylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide
CID 42747549
methyl 5-[(4-ethoxy-4-oxobutanoyl)amino]-2-fluorobenzoate
CID 34505734
ethyl 4-[3-(dimethylamino)anilino]-4-oxobutanoate
CID 78910863
5-(cyclopropanecarbonylamino)-2-(dimethylamino)-N-(3-methoxypropyl)benzamide
CID 42747574
5-[(3,4-dichlorophenyl)carbamoylamino]-2-(dimethylamino)-N-(3-methoxypropyl)benzamide
CID 4002462
2-(dimethylamino)-N-(3-methoxypropyl)-5-[[(3R)-3,5,5-trimethylhexanoyl]amino]benzamide
CID 7356424
ethyl 4-(3-iodo-4-methylanilino)-4-oxobutanoate
CID 9088231
ethyl 2-[[3-(benzylcarbamoyl)-4-(dimethylamino)phenyl]carbamoylamino]acetate
CID 5240482

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(dimethylamino)-3-(2-methoxyethylcarbamoyl)anilino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-(dimethylamino)-3-(2-methoxyethylcarbamoyl)anilino]-4-oxobutanoate (CID 42747552) is ethyl 4-[4-(dimethylamino)-3-(2-methoxyethylcarbamoyl)anilino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-(dimethylamino)-3-(2-methoxyethylcarbamoyl)anilino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-(dimethylamino)-3-(2-methoxyethylcarbamoyl)anilino]-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1ccc(N(C)C)c(C(=O)NCCOC)c1.
What is the InChIKey of ethyl 4-[4-(dimethylamino)-3-(2-methoxyethylcarbamoyl)anilino]-4-oxobutanoate?
The InChIKey is RVHRKJYVOAJIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-5-26-17(23)9-8-16(22)20-13-6-7-15(21(2)3)14(12-13)18(24)19-10-11-25-4/h6-7,12H,5,8-11H2,1-4H3,(H,19,24)(H,20,22).
What are the key properties of ethyl 4-[4-(dimethylamino)-3-(2-methoxyethylcarbamoyl)anilino]-4-oxobutanoate?
ethyl 4-[4-(dimethylamino)-3-(2-methoxyethylcarbamoyl)anilino]-4-oxobutanoate has a molecular weight of 365.43 g/mol, XLogP of 1.41, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(dimethylamino)-3-(2-methoxyethylcarbamoyl)anilino]-4-oxobutanoate is sourced from PubChem (CID 42747552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).