2-[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide

C27H32N4O5 — CID 41155651

IUPAC2-[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
SMILESCC1CCN(c2ccc(NC(=O)CN3C(=O)N[C@](C)(c4ccc5c(c4)OCCCO5)C3=O)cc2)CC1
InChIInChI=1S/C27H32N4O5/c1-18-10-12-30(13-11-18)21-7-5-20(6-8-21)28-24(32)17-31-25(33)27(2,29-26(31)34)19-4-9-22-23(16-19)36-15-3-14-35-22/h4-9,16,18H,3,10-15,17H2,1-2H3,(H,28,32)(H,29,34)/t27-/m1/s1
InChIKeyXHCKZWZNRDZEOC-HHHXNRCGSA-N
MW492.58 g/mol
LogP3.49
Rot. Bonds5

About 2-[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide

2-[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide (PubChem CID 41155651) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is 2-[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
PubChem CID41155651
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Name2-[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
SMILESCC1CCN(c2ccc(NC(=O)CN3C(=O)N[C@](C)(c4ccc5c(c4)OCCCO5)C3=O)cc2)CC1
InChIInChI=1S/C27H32N4O5/c1-18-10-12-30(13-11-18)21-7-5-20(6-8-21)28-24(32)17-31-25(33)27(2,29-26(31)34)19-4-9-22-23(16-19)36-15-3-14-35-22/h4-9,16,18H,3,10-15,17H2,1-2H3,(H,28,32)(H,29,34)/t27-/m1/s1
InChIKeyXHCKZWZNRDZEOC-HHHXNRCGSA-N
XLogP3.49
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 2-[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide with MolForge

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Related Compounds

2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 24630096
N-(1,3-benzodioxol-5-yl)-2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 40957183
(5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 7962414
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2,3-dihydro-1H-inden-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 17402833
2-[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]acetamide
CID 98384667
2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 7962305
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4R)-4-(3,4-dimethoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 41104966
2-[(4R)-4-(2,3-dihydro-1H-inden-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 41190568
N-(3-chloro-4-methoxyphenyl)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 46615698
(5R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)imidazolidine-2,4-dione
CID 7595171
ethyl (E)-3-[4-[[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]phenyl]prop-2-enoate
CID 24571914
N-[4-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]phenyl]-3-methylbutanamide
CID 17403073

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide?
The IUPAC name of 2-[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide (CID 41155651) is 2-[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide is CC1CCN(c2ccc(NC(=O)CN3C(=O)N[C@](C)(c4ccc5c(c4)OCCCO5)C3=O)cc2)CC1.
What is the InChIKey of 2-[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide?
The InChIKey is XHCKZWZNRDZEOC-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-18-10-12-30(13-11-18)21-7-5-20(6-8-21)28-24(32)17-31-25(33)27(2,29-26(31)34)19-4-9-22-23(16-19)36-15-3-14-35-22/h4-9,16,18H,3,10-15,17H2,1-2H3,(H,28,32)(H,29,34)/t27-/m1/s1.
What are the key properties of 2-[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide?
2-[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide has a molecular weight of 492.58 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide is sourced from PubChem (CID 41155651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).