N'-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]oxamide

C20H27N3O5 — CID 24792577

IUPACN'-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]oxamide
SMILESCCC(C)(C)NC(=O)CN(C(=O)C(=O)Nc1ccc2c(c1)OCCO2)C1CC1
InChIInChI=1S/C20H27N3O5/c1-4-20(2,3)22-17(24)12-23(14-6-7-14)19(26)18(25)21-13-5-8-15-16(11-13)28-10-9-27-15/h5,8,11,14H,4,6-7,9-10,12H2,1-3H3,(H,21,25)(H,22,24)
InChIKeyPAMKHLFGWSUHRG-UHFFFAOYSA-N
MW389.45 g/mol
LogP1.69
Rot. Bonds6

About N'-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]oxamide

N'-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]oxamide (PubChem CID 24792577) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is N'-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]oxamide.

Molecular Properties

Compound NameN'-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]oxamide
PubChem CID24792577
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC NameN'-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]oxamide
SMILESCCC(C)(C)NC(=O)CN(C(=O)C(=O)Nc1ccc2c(c1)OCCO2)C1CC1
InChIInChI=1S/C20H27N3O5/c1-4-20(2,3)22-17(24)12-23(14-6-7-14)19(26)18(25)21-13-5-8-15-16(11-13)28-10-9-27-15/h5,8,11,14H,4,6-7,9-10,12H2,1-3H3,(H,21,25)(H,22,24)
InChIKeyPAMKHLFGWSUHRG-UHFFFAOYSA-N
XLogP1.69
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]oxamide?
The IUPAC name of N'-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]oxamide (CID 24792577) is N'-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]oxamide.
What is the SMILES notation for N'-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]oxamide?
The canonical SMILES for N'-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]oxamide is CCC(C)(C)NC(=O)CN(C(=O)C(=O)Nc1ccc2c(c1)OCCO2)C1CC1.
What is the InChIKey of N'-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]oxamide?
The InChIKey is PAMKHLFGWSUHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-4-20(2,3)22-17(24)12-23(14-6-7-14)19(26)18(25)21-13-5-8-15-16(11-13)28-10-9-27-15/h5,8,11,14H,4,6-7,9-10,12H2,1-3H3,(H,21,25)(H,22,24).
What are the key properties of N'-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]oxamide?
N'-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]oxamide has a molecular weight of 389.45 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]oxamide is sourced from PubChem (CID 24792577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).