N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(3-ethoxypropyl)oxamide

C22H31N3O6 — CID 3221302

IUPACN'-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(3-ethoxypropyl)oxamide
SMILESCCOCCCN(CC(=O)NC1CCCC1)C(=O)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H31N3O6/c1-2-29-11-5-10-25(15-20(26)23-16-6-3-4-7-16)22(28)21(27)24-17-8-9-18-19(14-17)31-13-12-30-18/h8-9,14,16H,2-7,10-13,15H2,1H3,(H,23,26)(H,24,27)
InChIKeyVYVIAUDWQRXQGZ-UHFFFAOYSA-N
MW433.51 g/mol
LogP1.71
Rot. Bonds9

About N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(3-ethoxypropyl)oxamide

N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(3-ethoxypropyl)oxamide (PubChem CID 3221302) has the molecular formula C22H31N3O6 and a molecular weight of 433.51 g/mol. Its IUPAC name is N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(3-ethoxypropyl)oxamide.

Molecular Properties

Compound NameN'-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(3-ethoxypropyl)oxamide
PubChem CID3221302
Molecular FormulaC22H31N3O6
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC NameN'-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(3-ethoxypropyl)oxamide
SMILESCCOCCCN(CC(=O)NC1CCCC1)C(=O)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H31N3O6/c1-2-29-11-5-10-25(15-20(26)23-16-6-3-4-7-16)22(28)21(27)24-17-8-9-18-19(14-17)31-13-12-30-18/h8-9,14,16H,2-7,10-13,15H2,1H3,(H,23,26)(H,24,27)
InChIKeyVYVIAUDWQRXQGZ-UHFFFAOYSA-N
XLogP1.71
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(3-ethoxypropyl)oxamide?
The IUPAC name of N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(3-ethoxypropyl)oxamide (CID 3221302) is N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(3-ethoxypropyl)oxamide.
What is the SMILES notation for N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(3-ethoxypropyl)oxamide?
The canonical SMILES for N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(3-ethoxypropyl)oxamide is CCOCCCN(CC(=O)NC1CCCC1)C(=O)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(3-ethoxypropyl)oxamide?
The InChIKey is VYVIAUDWQRXQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O6/c1-2-29-11-5-10-25(15-20(26)23-16-6-3-4-7-16)22(28)21(27)24-17-8-9-18-19(14-17)31-13-12-30-18/h8-9,14,16H,2-7,10-13,15H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(3-ethoxypropyl)oxamide?
N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(3-ethoxypropyl)oxamide has a molecular weight of 433.51 g/mol, XLogP of 1.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(3-ethoxypropyl)oxamide is sourced from PubChem (CID 3221302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).