[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate

C24H34N2O4 — CID 29459999

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate
SMILESCC(C)(C)c1ccc(C(=O)NCCC(=O)OCC(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C24H34N2O4/c1-24(2,3)20-11-9-19(10-12-20)23(29)26-16-14-22(28)30-17-21(27)25-15-13-18-7-5-4-6-8-18/h7,9-12H,4-6,8,13-17H2,1-3H3,(H,25,27)(H,26,29)
InChIKeyCWBCVZQFJCPVSW-UHFFFAOYSA-N
MW414.55 g/mol
LogP3.65
Rot. Bonds9

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate (PubChem CID 29459999) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate
PubChem CID29459999
Molecular FormulaC24H34N2O4
Molecular Weight414.55 g/mol
Exact Mass414.25
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate
SMILESCC(C)(C)c1ccc(C(=O)NCCC(=O)OCC(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C24H34N2O4/c1-24(2,3)20-11-9-19(10-12-20)23(29)26-16-14-22(28)30-17-21(27)25-15-13-18-7-5-4-6-8-18/h7,9-12H,4-6,8,13-17H2,1-3H3,(H,25,27)(H,26,29)
InChIKeyCWBCVZQFJCPVSW-UHFFFAOYSA-N
XLogP3.65
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 4840788
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 4781473
[2-(2-cyanoethylamino)-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 7827758
4-(aminomethyl)-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 43515270
4-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]amino]-N-(2-methoxyethyl)benzamide
CID 54835848
4-carbamothioyl-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 47213059
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)acetate
CID 55392642
N-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-4-nitrobenzamide
CID 24980436
4-acetamido-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 27666318
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 3881246
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-cyclopentylacetate
CID 55313986
N-[6-[2-(cyclohexen-1-yl)ethylamino]-6-oxohexyl]benzamide
CID 110839487

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate (CID 29459999) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate is CC(C)(C)c1ccc(C(=O)NCCC(=O)OCC(=O)NCCC2=CCCCC2)cc1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate?
The InChIKey is CWBCVZQFJCPVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O4/c1-24(2,3)20-11-9-19(10-12-20)23(29)26-16-14-22(28)30-17-21(27)25-15-13-18-7-5-4-6-8-18/h7,9-12H,4-6,8,13-17H2,1-3H3,(H,25,27)(H,26,29).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate has a molecular weight of 414.55 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate is sourced from PubChem (CID 29459999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).