[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate

C26H34N4O4 — CID 16624894

IUPAC[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCCN1CCN(c2ccc(NC(=O)COC(=O)[C@@H](NC(=O)c3ccccc3)C(C)C)cc2)CC1
InChIInChI=1S/C26H34N4O4/c1-4-29-14-16-30(17-15-29)22-12-10-21(11-13-22)27-23(31)18-34-26(33)24(19(2)3)28-25(32)20-8-6-5-7-9-20/h5-13,19,24H,4,14-18H2,1-3H3,(H,27,31)(H,28,32)/t24-/m0/s1
InChIKeyJDMAYPWZDBSIHT-DEOSSOPVSA-N
MW466.58 g/mol
LogP2.76
Rot. Bonds9

About [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate

[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate (PubChem CID 16624894) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate.

Molecular Properties

Compound Name[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
PubChem CID16624894
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Name[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCCN1CCN(c2ccc(NC(=O)COC(=O)[C@@H](NC(=O)c3ccccc3)C(C)C)cc2)CC1
InChIInChI=1S/C26H34N4O4/c1-4-29-14-16-30(17-15-29)22-12-10-21(11-13-22)27-23(31)18-34-26(33)24(19(2)3)28-25(32)20-8-6-5-7-9-20/h5-13,19,24H,4,14-18H2,1-3H3,(H,27,31)(H,28,32)/t24-/m0/s1
InChIKeyJDMAYPWZDBSIHT-DEOSSOPVSA-N
XLogP2.76
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-ethylpiperazin-1-yl)phenyl]benzamide
CID 3837739
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-benzamido-3-methylbutanoate
CID 55315824
[2-(3,5-dimethoxyanilino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2583030
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-phenylacetamide
CID 969221
[2-(ethylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2582740
[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
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-chlorobenzoate
CID 16624569
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-(4-phenoxyphenoxy)acetamide
CID 26052735
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 16624736
[2-(3-methoxyanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate
CID 2582854
[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 16564557

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The IUPAC name of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate (CID 16624894) is [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate.
What is the SMILES notation for [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The canonical SMILES for [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate is CCN1CCN(c2ccc(NC(=O)COC(=O)[C@@H](NC(=O)c3ccccc3)C(C)C)cc2)CC1.
What is the InChIKey of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The InChIKey is JDMAYPWZDBSIHT-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-4-29-14-16-30(17-15-29)22-12-10-21(11-13-22)27-23(31)18-34-26(33)24(19(2)3)28-25(32)20-8-6-5-7-9-20/h5-13,19,24H,4,14-18H2,1-3H3,(H,27,31)(H,28,32)/t24-/m0/s1.
What are the key properties of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate has a molecular weight of 466.58 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate is sourced from PubChem (CID 16624894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).