[2-(4-butylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate

C21H26N2O3 — CID 7668528

IUPAC[2-(4-butylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
SMILESCCCCc1ccc(NC(=O)COC(=O)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C21H26N2O3/c1-4-5-6-16-7-11-18(12-8-16)22-20(24)15-26-21(25)17-9-13-19(14-10-17)23(2)3/h7-14H,4-6,15H2,1-3H3,(H,22,24)
InChIKeyAVZNOIHIEOXWOQ-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.89
Rot. Bonds8

About [2-(4-butylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate

[2-(4-butylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate (PubChem CID 7668528) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is [2-(4-butylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-(4-butylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
PubChem CID7668528
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name[2-(4-butylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
SMILESCCCCc1ccc(NC(=O)COC(=O)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C21H26N2O3/c1-4-5-6-16-7-11-18(12-8-16)22-20(24)15-26-21(25)17-9-13-19(14-10-17)23(2)3/h7-14H,4-6,15H2,1-3H3,(H,22,24)
InChIKeyAVZNOIHIEOXWOQ-UHFFFAOYSA-N
XLogP3.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519427
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-bromobenzoate
CID 2103505
butyl 4-[2-[4-(dimethylamino)anilino]-2-oxoethoxy]benzoate
CID 7762125
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969377
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 3683660
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-butylbenzoate
CID 18123351
[2-(4-butylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8702354
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519415
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7149521
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 23742067
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-butylbenzoate
CID 43018163
[2-(4-butylanilino)-2-oxoethyl] furan-2-carboxylate
CID 2356450

Frequently Asked Questions

What is the IUPAC name of [2-(4-butylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate?
The IUPAC name of [2-(4-butylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate (CID 7668528) is [2-(4-butylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate.
What is the SMILES notation for [2-(4-butylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate?
The canonical SMILES for [2-(4-butylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate is CCCCc1ccc(NC(=O)COC(=O)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of [2-(4-butylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate?
The InChIKey is AVZNOIHIEOXWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-4-5-6-16-7-11-18(12-8-16)22-20(24)15-26-21(25)17-9-13-19(14-10-17)23(2)3/h7-14H,4-6,15H2,1-3H3,(H,22,24).
What are the key properties of [2-(4-butylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate?
[2-(4-butylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate has a molecular weight of 354.45 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate is sourced from PubChem (CID 7668528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).