N'-cyclopentyl-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]oxamide

C18H23N3O5 — CID 17412060

IUPACN'-cyclopentyl-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]oxamide
SMILESO=C(CNC(=O)C(=O)NC1CCCC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H23N3O5/c22-16(11-19-17(23)18(24)21-12-4-1-2-5-12)20-13-6-7-14-15(10-13)26-9-3-8-25-14/h6-7,10,12H,1-5,8-9,11H2,(H,19,23)(H,20,22)(H,21,24)
InChIKeyXWICHYMIRIAFRP-UHFFFAOYSA-N
MW361.40 g/mol
LogP0.96
Rot. Bonds4

About N'-cyclopentyl-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]oxamide

N'-cyclopentyl-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]oxamide (PubChem CID 17412060) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is N'-cyclopentyl-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]oxamide.

Molecular Properties

Compound NameN'-cyclopentyl-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]oxamide
PubChem CID17412060
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC NameN'-cyclopentyl-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]oxamide
SMILESO=C(CNC(=O)C(=O)NC1CCCC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H23N3O5/c22-16(11-19-17(23)18(24)21-12-4-1-2-5-12)20-13-6-7-14-15(10-13)26-9-3-8-25-14/h6-7,10,12H,1-5,8-9,11H2,(H,19,23)(H,20,22)(H,21,24)
InChIKeyXWICHYMIRIAFRP-UHFFFAOYSA-N
XLogP0.96
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopropylmethylamino)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 60841575
2-cyclopentyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 47097716
N-(1,3-benzodioxol-5-yl)-2-(cyclooctylamino)acetamide
CID 9265362
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyacetamide
CID 16769727
3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-N-cyclohexylpropanamide
CID 111075501
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide
CID 18072726
1-N-cycloheptyl-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzene-1,4-dicarboxamide
CID 109048581
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate
CID 115174105
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-(4-methylcyclohexyl)amino]acetamide
CID 51199817
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-piperidin-2-ylacetamide
CID 43151261
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 98336864
2-(cyclopropylmethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide;hydrochloride
CID 119669227

Frequently Asked Questions

What is the IUPAC name of N'-cyclopentyl-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]oxamide?
The IUPAC name of N'-cyclopentyl-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]oxamide (CID 17412060) is N'-cyclopentyl-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]oxamide.
What is the SMILES notation for N'-cyclopentyl-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]oxamide?
The canonical SMILES for N'-cyclopentyl-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]oxamide is O=C(CNC(=O)C(=O)NC1CCCC1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of N'-cyclopentyl-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]oxamide?
The InChIKey is XWICHYMIRIAFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c22-16(11-19-17(23)18(24)21-12-4-1-2-5-12)20-13-6-7-14-15(10-13)26-9-3-8-25-14/h6-7,10,12H,1-5,8-9,11H2,(H,19,23)(H,20,22)(H,21,24).
What are the key properties of N'-cyclopentyl-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]oxamide?
N'-cyclopentyl-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]oxamide has a molecular weight of 361.40 g/mol, XLogP of 0.96, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclopentyl-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]oxamide is sourced from PubChem (CID 17412060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).