N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]propanamide

C22H23N3O6 — CID 124877556

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]propanamide
SMILESCOc1ccc(N2C(=O)N[C@@H](CCC(=O)NC[C@H]3COc4ccccc4O3)C2=O)cc1
InChIInChI=1S/C22H23N3O6/c1-29-15-8-6-14(7-9-15)25-21(27)17(24-22(25)28)10-11-20(26)23-12-16-13-30-18-4-2-3-5-19(18)31-16/h2-9,16-17H,10-13H2,1H3,(H,23,26)(H,24,28)/t16-,17-/m0/s1
InChIKeyINSQRGXVHOWCFX-IRXDYDNUSA-N
MW425.44 g/mol
LogP1.86
Rot. Bonds7

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]propanamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]propanamide (PubChem CID 124877556) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]propanamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]propanamide
PubChem CID124877556
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]propanamide
SMILESCOc1ccc(N2C(=O)N[C@@H](CCC(=O)NC[C@H]3COc4ccccc4O3)C2=O)cc1
InChIInChI=1S/C22H23N3O6/c1-29-15-8-6-14(7-9-15)25-21(27)17(24-22(25)28)10-11-20(26)23-12-16-13-30-18-4-2-3-5-19(18)31-16/h2-9,16-17H,10-13H2,1H3,(H,23,26)(H,24,28)/t16-,17-/m0/s1
InChIKeyINSQRGXVHOWCFX-IRXDYDNUSA-N
XLogP1.86
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4R)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide
CID 124849117
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4S)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]acetamide
CID 124849127
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 1251106
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide
CID 24619743
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4S)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 40897813
3-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide
CID 110204751
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]methanamine
CID 10690393
3-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]propanamide
CID 110205352
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride
CID 119266203
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17432260
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125076823

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]propanamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]propanamide (CID 124877556) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]propanamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]propanamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]propanamide is COc1ccc(N2C(=O)N[C@@H](CCC(=O)NC[C@H]3COc4ccccc4O3)C2=O)cc1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]propanamide?
The InChIKey is INSQRGXVHOWCFX-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-29-15-8-6-14(7-9-15)25-21(27)17(24-22(25)28)10-11-20(26)23-12-16-13-30-18-4-2-3-5-19(18)31-16/h2-9,16-17H,10-13H2,1H3,(H,23,26)(H,24,28)/t16-,17-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]propanamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]propanamide has a molecular weight of 425.44 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]propanamide is sourced from PubChem (CID 124877556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).