[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate

C18H23ClN2O4 — CID 9286063

IUPAC[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESCN(CC(=O)NC(C)(C)C)C(=O)COC(=O)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C18H23ClN2O4/c1-18(2,3)20-15(22)11-21(4)16(23)12-25-17(24)9-8-13-6-5-7-14(19)10-13/h5-10H,11-12H2,1-4H3,(H,20,22)/b9-8+
InChIKeySEVRHIKSZRIOGH-CMDGGOBGSA-N
MW366.85 g/mol
LogP2.27
Rot. Bonds6

About [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate

[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate (PubChem CID 9286063) has the molecular formula C18H23ClN2O4 and a molecular weight of 366.85 g/mol. Its IUPAC name is [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
PubChem CID9286063
Molecular FormulaC18H23ClN2O4
Molecular Weight366.85 g/mol
Exact Mass366.13
IUPAC Name[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESCN(CC(=O)NC(C)(C)C)C(=O)COC(=O)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C18H23ClN2O4/c1-18(2,3)20-15(22)11-21(4)16(23)12-25-17(24)9-8-13-6-5-7-14(19)10-13/h5-10H,11-12H2,1-4H3,(H,20,22)/b9-8+
InChIKeySEVRHIKSZRIOGH-CMDGGOBGSA-N
XLogP2.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 8806201
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 9018583
[2-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2512619
[2-(dimethylamino)-2-oxoethyl] 3-(3-chlorophenyl)prop-2-enoate
CID 5137847
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-chlorobenzoate
CID 9014273
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 9285965
[2-(tert-butylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2508922
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 9230909
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 9286149
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787327
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2348255
[2-(3-methylbutylamino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2512231

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate (CID 9286063) is [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate is CN(CC(=O)NC(C)(C)C)C(=O)COC(=O)/C=C/c1cccc(Cl)c1.
What is the InChIKey of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The InChIKey is SEVRHIKSZRIOGH-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H23ClN2O4/c1-18(2,3)20-15(22)11-21(4)16(23)12-25-17(24)9-8-13-6-5-7-14(19)10-13/h5-10H,11-12H2,1-4H3,(H,20,22)/b9-8+.
What are the key properties of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate has a molecular weight of 366.85 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 9286063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).