[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate

C18H26N2O3S2 — CID 7762043

IUPAC[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
SMILESCN(C)c1ccc(NC(=O)COC(=O)CCCC[C@H]2CCSS2)cc1
InChIInChI=1S/C18H26N2O3S2/c1-20(2)15-9-7-14(8-10-15)19-17(21)13-23-18(22)6-4-3-5-16-11-12-24-25-16/h7-10,16H,3-6,11-13H2,1-2H3,(H,19,21)/t16-/m0/s1
InChIKeyCUCOIMHWYSMHJA-INIZCTEOSA-N
MW382.55 g/mol
LogP3.95
Rot. Bonds9

About [2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate

[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate (PubChem CID 7762043) has the molecular formula C18H26N2O3S2 and a molecular weight of 382.55 g/mol. Its IUPAC name is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate.

Molecular Properties

Compound Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
PubChem CID7762043
Molecular FormulaC18H26N2O3S2
Molecular Weight382.55 g/mol
Exact Mass382.14
IUPAC Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
SMILESCN(C)c1ccc(NC(=O)COC(=O)CCCC[C@H]2CCSS2)cc1
InChIInChI=1S/C18H26N2O3S2/c1-20(2)15-9-7-14(8-10-15)19-17(21)13-23-18(22)6-4-3-5-16-11-12-24-25-16/h7-10,16H,3-6,11-13H2,1-2H3,(H,19,21)/t16-/m0/s1
InChIKeyCUCOIMHWYSMHJA-INIZCTEOSA-N
XLogP3.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 53.95
H-Bond Donors ≤ 51
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'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-cyclohexylbutanoate
CID 7149751
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963086
[2-oxo-2-(3-sulfamoylanilino)ethyl] 5-[(3R)-dithiolan-3-yl]pentanoate
CID 7963060
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 5-[(3R)-dithiolan-3-yl]pentanoate
CID 7963223
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963161
[2-(2-cyanoanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963195
methyl 3-[[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]acetyl]amino]-4-methylbenzoate
CID 7963062
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963019
2-(dimethylamino)ethyl 5-(dithiolan-3-yl)pentanoate
CID 73195479
[2-[4-(dimethylamino)anilino]-2-oxoethyl] cyclohexanecarboxylate
CID 3621562
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate
CID 7963134
5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium
CID 166056741

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate?
The IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate (CID 7762043) is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate.
What is the SMILES notation for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate?
The canonical SMILES for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate is CN(C)c1ccc(NC(=O)COC(=O)CCCC[C@H]2CCSS2)cc1.
What is the InChIKey of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate?
The InChIKey is CUCOIMHWYSMHJA-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26N2O3S2/c1-20(2)15-9-7-14(8-10-15)19-17(21)13-23-18(22)6-4-3-5-16-11-12-24-25-16/h7-10,16H,3-6,11-13H2,1-2H3,(H,19,21)/t16-/m0/s1.
What are the key properties of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate?
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate has a molecular weight of 382.55 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate is sourced from PubChem (CID 7762043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).