[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

C19H25Cl2N3O3 — CID 26288375

IUPAC[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCCN1CCN(c2ccc(NC(=O)COC(=O)[C@]3(C)CC3(Cl)Cl)cc2)CC1
InChIInChI=1S/C19H25Cl2N3O3/c1-3-23-8-10-24(11-9-23)15-6-4-14(5-7-15)22-16(25)12-27-17(26)18(2)13-19(18,20)21/h4-7H,3,8-13H2,1-2H3,(H,22,25)/t18-/m0/s1
InChIKeyHTJMEVWFOVKBFY-SFHVURJKSA-N
MW414.33 g/mol
LogP2.89
Rot. Bonds6

About [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 26288375) has the molecular formula C19H25Cl2N3O3 and a molecular weight of 414.33 g/mol. Its IUPAC name is [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID26288375
Molecular FormulaC19H25Cl2N3O3
Molecular Weight414.33 g/mol
Exact Mass413.13
IUPAC Name[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCCN1CCN(c2ccc(NC(=O)COC(=O)[C@]3(C)CC3(Cl)Cl)cc2)CC1
InChIInChI=1S/C19H25Cl2N3O3/c1-3-23-8-10-24(11-9-23)15-6-4-14(5-7-15)22-16(25)12-27-17(26)18(2)13-19(18,20)21/h4-7H,3,8-13H2,1-2H3,(H,22,25)/t18-/m0/s1
InChIKeyHTJMEVWFOVKBFY-SFHVURJKSA-N
XLogP2.89
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate with MolForge

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 5217667
[2-(4-chloroanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619175
[2-(4-iodoanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2391720
[2-(4-ethoxyanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619205
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-chlorobenzoate
CID 16624569
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 16624736
[2-(4-butylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 9454632
[2-(3,4-dichloroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619060
[2-(3,4-dimethylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619062
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-(4-sulfamoylphenoxy)acetamide
CID 146088437
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 16625383
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-fluorobenzoate
CID 16624616

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 26288375) is [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is CCN1CCN(c2ccc(NC(=O)COC(=O)[C@]3(C)CC3(Cl)Cl)cc2)CC1.
What is the InChIKey of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is HTJMEVWFOVKBFY-SFHVURJKSA-N. The full InChI is InChI=1S/C19H25Cl2N3O3/c1-3-23-8-10-24(11-9-23)15-6-4-14(5-7-15)22-16(25)12-27-17(26)18(2)13-19(18,20)21/h4-7H,3,8-13H2,1-2H3,(H,22,25)/t18-/m0/s1.
What are the key properties of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 414.33 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 26288375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).