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

C21H29N3O5 — CID 3221300

IUPACN'-butyl-N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
SMILESCCCCN(CC(=O)NC1CCCC1)C(=O)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H29N3O5/c1-2-3-10-24(14-19(25)22-15-6-4-5-7-15)21(27)20(26)23-16-8-9-17-18(13-16)29-12-11-28-17/h8-9,13,15H,2-7,10-12,14H2,1H3,(H,22,25)(H,23,26)
InChIKeyJWWXNUKCJCVFSY-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.08
Rot. Bonds7

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

N'-butyl-N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide (PubChem CID 3221300) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is N'-butyl-N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide.

Molecular Properties

Compound NameN'-butyl-N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
PubChem CID3221300
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC NameN'-butyl-N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
SMILESCCCCN(CC(=O)NC1CCCC1)C(=O)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H29N3O5/c1-2-3-10-24(14-19(25)22-15-6-4-5-7-15)21(27)20(26)23-16-8-9-17-18(13-16)29-12-11-28-17/h8-9,13,15H,2-7,10-12,14H2,1H3,(H,22,25)(H,23,26)
InChIKeyJWWXNUKCJCVFSY-UHFFFAOYSA-N
XLogP2.08
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-butyl-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 3221303
N-(1,3-benzodioxol-5-yl)-N'-benzyl-N'-[2-(cyclohexylamino)-2-oxoethyl]oxamide
CID 43814851
2-[cyclopropylcarbamothioyl(ethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 8770907
N-butyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 3220602
N'-cyclopentyl-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]oxamide
CID 17412060
2-(4-butylphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 30790386
N-cycloheptyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanediamide
CID 108966151
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanamide
CID 30795800
1-N-cycloheptyl-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzene-1,4-dicarboxamide
CID 109048581
3-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentylpropanamide
CID 113132978
3-[acetyl(butyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide
CID 113115878
3-[acetyl(propyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 113115082

Frequently Asked Questions

What is the IUPAC name of N'-butyl-N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide?
The IUPAC name of N'-butyl-N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide (CID 3221300) is N'-butyl-N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide.
What is the SMILES notation for N'-butyl-N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide?
The canonical SMILES for N'-butyl-N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide is CCCCN(CC(=O)NC1CCCC1)C(=O)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N'-butyl-N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide?
The InChIKey is JWWXNUKCJCVFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-2-3-10-24(14-19(25)22-15-6-4-5-7-15)21(27)20(26)23-16-8-9-17-18(13-16)29-12-11-28-17/h8-9,13,15H,2-7,10-12,14H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N'-butyl-N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide?
N'-butyl-N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide has a molecular weight of 403.48 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide is sourced from PubChem (CID 3221300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).