N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4S)-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide

C22H23N3O5 — CID 41273751

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4S)-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
SMILESO=C(CN1C(=O)N[C@@H](CCc2ccccc2)C1=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H23N3O5/c26-20(23-16-8-10-18-19(13-16)30-12-4-11-29-18)14-25-21(27)17(24-22(25)28)9-7-15-5-2-1-3-6-15/h1-3,5-6,8,10,13,17H,4,7,9,11-12,14H2,(H,23,26)(H,24,28)/t17-/m0/s1
InChIKeyMSZUZIWBMMPNOI-KRWDZBQOSA-N
MW409.44 g/mol
LogP2.34
Rot. Bonds6

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4S)-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4S)-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide (PubChem CID 41273751) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4S)-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4S)-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
PubChem CID41273751
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4S)-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
SMILESO=C(CN1C(=O)N[C@@H](CCc2ccccc2)C1=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H23N3O5/c26-20(23-16-8-10-18-19(13-16)30-12-4-11-29-18)14-25-21(27)17(24-22(25)28)9-7-15-5-2-1-3-6-15/h1-3,5-6,8,10,13,17H,4,7,9,11-12,14H2,(H,23,26)(H,24,28)/t17-/m0/s1
InChIKeyMSZUZIWBMMPNOI-KRWDZBQOSA-N
XLogP2.34
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4R)-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
CID 2597901
2-[(4R)-4-benzyl-2,5-dioxoimidazolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
CID 41133469
N-(4-chlorophenyl)-2-[(4S)-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
CID 2704027
2-[2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-N-(4-ethylphenyl)acetamide
CID 17447614
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
N-(3,4-diethoxyphenyl)-2-[2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
CID 4877761
2-[(4R)-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 7916979
2-[(4S)-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 2598211
2-[(4R)-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2436780
N-[4-[(2S)-butan-2-yl]phenyl]-2-[(4S)-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
CID 7916993
N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4S)-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
CID 7916991
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 98406828

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4S)-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4S)-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide (CID 41273751) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4S)-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4S)-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4S)-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide is O=C(CN1C(=O)N[C@@H](CCc2ccccc2)C1=O)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4S)-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide?
The InChIKey is MSZUZIWBMMPNOI-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23N3O5/c26-20(23-16-8-10-18-19(13-16)30-12-4-11-29-18)14-25-21(27)17(24-22(25)28)9-7-15-5-2-1-3-6-15/h1-3,5-6,8,10,13,17H,4,7,9,11-12,14H2,(H,23,26)(H,24,28)/t17-/m0/s1.
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4S)-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4S)-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide has a molecular weight of 409.44 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 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-yl)-2-[(4S)-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide is sourced from PubChem (CID 41273751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).