N-(2-tert-butylphenyl)-N'-[1-[(2-ethoxy-5-oxooxolan-3-yl)amino]-1-oxopropan-2-yl]oxamide

C21H29N3O6 — CID 22134588

IUPACN-(2-tert-butylphenyl)-N'-[1-[(2-ethoxy-5-oxooxolan-3-yl)amino]-1-oxopropan-2-yl]oxamide
SMILESCCOC1OC(=O)CC1NC(=O)C(C)NC(=O)C(=O)Nc1ccccc1C(C)(C)C
InChIInChI=1S/C21H29N3O6/c1-6-29-20-15(11-16(25)30-20)24-17(26)12(2)22-18(27)19(28)23-14-10-8-7-9-13(14)21(3,4)5/h7-10,12,15,20H,6,11H2,1-5H3,(H,22,27)(H,23,28)(H,24,26)
InChIKeyVMXRVTVPEZRZMJ-UHFFFAOYSA-N
MW419.48 g/mol
LogP1.22
Rot. Bonds6

About N-(2-tert-butylphenyl)-N'-[1-[(2-ethoxy-5-oxooxolan-3-yl)amino]-1-oxopropan-2-yl]oxamide

N-(2-tert-butylphenyl)-N'-[1-[(2-ethoxy-5-oxooxolan-3-yl)amino]-1-oxopropan-2-yl]oxamide (PubChem CID 22134588) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-N'-[1-[(2-ethoxy-5-oxooxolan-3-yl)amino]-1-oxopropan-2-yl]oxamide.

Molecular Properties

Compound NameN-(2-tert-butylphenyl)-N'-[1-[(2-ethoxy-5-oxooxolan-3-yl)amino]-1-oxopropan-2-yl]oxamide
PubChem CID22134588
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC NameN-(2-tert-butylphenyl)-N'-[1-[(2-ethoxy-5-oxooxolan-3-yl)amino]-1-oxopropan-2-yl]oxamide
SMILESCCOC1OC(=O)CC1NC(=O)C(C)NC(=O)C(=O)Nc1ccccc1C(C)(C)C
InChIInChI=1S/C21H29N3O6/c1-6-29-20-15(11-16(25)30-20)24-17(26)12(2)22-18(27)19(28)23-14-10-8-7-9-13(14)21(3,4)5/h7-10,12,15,20H,6,11H2,1-5H3,(H,22,27)(H,23,28)(H,24,26)
InChIKeyVMXRVTVPEZRZMJ-UHFFFAOYSA-N
XLogP1.22
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 3-[2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoylamino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
CID 138108803
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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-N'-[1-[(2-ethoxy-5-oxooxolan-3-yl)amino]-1-oxopropan-2-yl]oxamide?
The IUPAC name of N-(2-tert-butylphenyl)-N'-[1-[(2-ethoxy-5-oxooxolan-3-yl)amino]-1-oxopropan-2-yl]oxamide (CID 22134588) is N-(2-tert-butylphenyl)-N'-[1-[(2-ethoxy-5-oxooxolan-3-yl)amino]-1-oxopropan-2-yl]oxamide.
What is the SMILES notation for N-(2-tert-butylphenyl)-N'-[1-[(2-ethoxy-5-oxooxolan-3-yl)amino]-1-oxopropan-2-yl]oxamide?
The canonical SMILES for N-(2-tert-butylphenyl)-N'-[1-[(2-ethoxy-5-oxooxolan-3-yl)amino]-1-oxopropan-2-yl]oxamide is CCOC1OC(=O)CC1NC(=O)C(C)NC(=O)C(=O)Nc1ccccc1C(C)(C)C.
What is the InChIKey of N-(2-tert-butylphenyl)-N'-[1-[(2-ethoxy-5-oxooxolan-3-yl)amino]-1-oxopropan-2-yl]oxamide?
The InChIKey is VMXRVTVPEZRZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6/c1-6-29-20-15(11-16(25)30-20)24-17(26)12(2)22-18(27)19(28)23-14-10-8-7-9-13(14)21(3,4)5/h7-10,12,15,20H,6,11H2,1-5H3,(H,22,27)(H,23,28)(H,24,26).
What are the key properties of N-(2-tert-butylphenyl)-N'-[1-[(2-ethoxy-5-oxooxolan-3-yl)amino]-1-oxopropan-2-yl]oxamide?
N-(2-tert-butylphenyl)-N'-[1-[(2-ethoxy-5-oxooxolan-3-yl)amino]-1-oxopropan-2-yl]oxamide has a molecular weight of 419.48 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylphenyl)-N'-[1-[(2-ethoxy-5-oxooxolan-3-yl)amino]-1-oxopropan-2-yl]oxamide is sourced from PubChem (CID 22134588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).