N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2,5-dioxoimidazolidin-4-yl)propanamide

C16H19N3O5 — CID 70709981

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2,5-dioxoimidazolidin-4-yl)propanamide
SMILESO=C(CCC1NC(=O)NC1=O)NCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H19N3O5/c20-14(5-3-11-15(21)19-16(22)18-11)17-9-10-2-4-12-13(8-10)24-7-1-6-23-12/h2,4,8,11H,1,3,5-7,9H2,(H,17,20)(H2,18,19,21,22)
InChIKeyJYMIDCMYSHXRRO-UHFFFAOYSA-N
MW333.34 g/mol
LogP0.45
Rot. Bonds5

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2,5-dioxoimidazolidin-4-yl)propanamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2,5-dioxoimidazolidin-4-yl)propanamide (PubChem CID 70709981) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2,5-dioxoimidazolidin-4-yl)propanamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2,5-dioxoimidazolidin-4-yl)propanamide
PubChem CID70709981
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2,5-dioxoimidazolidin-4-yl)propanamide
SMILESO=C(CCC1NC(=O)NC1=O)NCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H19N3O5/c20-14(5-3-11-15(21)19-16(22)18-11)17-9-10-2-4-12-13(8-10)24-7-1-6-23-12/h2,4,8,11H,1,3,5-7,9H2,(H,17,20)(H2,18,19,21,22)
InChIKeyJYMIDCMYSHXRRO-UHFFFAOYSA-N
XLogP0.45
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)propanamide;hydrochloride
CID 119307654
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-hydroxyacetamide
CID 115139805
3-(2,5-dioxoimidazolidin-4-yl)-N-[(3-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 70730130
N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide
CID 48597038
3-(cyclopropylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide
CID 61249787
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-4-carboxamide
CID 98037542
2-(azocan-1-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide
CID 91829779
3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea
CID 66502369
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide;hydrochloride
CID 119756187
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 122000432
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)acetamide
CID 115157869
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)propanoic acid
CID 122000428

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2,5-dioxoimidazolidin-4-yl)propanamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2,5-dioxoimidazolidin-4-yl)propanamide (CID 70709981) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2,5-dioxoimidazolidin-4-yl)propanamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2,5-dioxoimidazolidin-4-yl)propanamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2,5-dioxoimidazolidin-4-yl)propanamide is O=C(CCC1NC(=O)NC1=O)NCc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2,5-dioxoimidazolidin-4-yl)propanamide?
The InChIKey is JYMIDCMYSHXRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c20-14(5-3-11-15(21)19-16(22)18-11)17-9-10-2-4-12-13(8-10)24-7-1-6-23-12/h2,4,8,11H,1,3,5-7,9H2,(H,17,20)(H2,18,19,21,22).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2,5-dioxoimidazolidin-4-yl)propanamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2,5-dioxoimidazolidin-4-yl)propanamide has a molecular weight of 333.34 g/mol, XLogP of 0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2,5-dioxoimidazolidin-4-yl)propanamide is sourced from PubChem (CID 70709981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).