N-(2,3-dimethylphenyl)-2-[4-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]methyl]piperazin-1-yl]acetamide

C27H35N5O3 — CID 30722022

IUPACN-(2,3-dimethylphenyl)-2-[4-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]methyl]piperazin-1-yl]acetamide
SMILESCc1cccc(NC(=O)CN2CCN(CN3C(=O)N[C@@](C)(CCc4ccccc4)C3=O)CC2)c1C
InChIInChI=1S/C27H35N5O3/c1-20-8-7-11-23(21(20)2)28-24(33)18-30-14-16-31(17-15-30)19-32-25(34)27(3,29-26(32)35)13-12-22-9-5-4-6-10-22/h4-11H,12-19H2,1-3H3,(H,28,33)(H,29,35)/t27-/m0/s1
InChIKeyFICLIVRIAAKSBV-MHZLTWQESA-N
MW477.61 g/mol
LogP2.76
Rot. Bonds8

About N-(2,3-dimethylphenyl)-2-[4-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]methyl]piperazin-1-yl]acetamide

N-(2,3-dimethylphenyl)-2-[4-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]methyl]piperazin-1-yl]acetamide (PubChem CID 30722022) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[4-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[4-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]methyl]piperazin-1-yl]acetamide
PubChem CID30722022
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC NameN-(2,3-dimethylphenyl)-2-[4-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]methyl]piperazin-1-yl]acetamide
SMILESCc1cccc(NC(=O)CN2CCN(CN3C(=O)N[C@@](C)(CCc4ccccc4)C3=O)CC2)c1C
InChIInChI=1S/C27H35N5O3/c1-20-8-7-11-23(21(20)2)28-24(33)18-30-14-16-31(17-15-30)19-32-25(34)27(3,29-26(32)35)13-12-22-9-5-4-6-10-22/h4-11H,12-19H2,1-3H3,(H,28,33)(H,29,35)/t27-/m0/s1
InChIKeyFICLIVRIAAKSBV-MHZLTWQESA-N
XLogP2.76
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 52.76
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

2-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 7170984
2-[(4R)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-methylphenyl)acetamide
CID 8507105
N-(2,3-dimethylphenyl)-2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide
CID 17438209
N-(2-chloro-4-methylphenyl)-2-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
CID 7170941
N-(2,4-dichlorophenyl)-2-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
CID 2449403
N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-2-piperidin-1-ylacetamide
CID 18087188
N-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 30639648
2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-N-(2,3-dimethylphenyl)acetamide
CID 8902404
N-(3-fluoro-4-methylphenyl)-2-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
CID 16544949
(5S)-5-methyl-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 26008941
N-(5-chloro-2-pyrrolidin-1-ylphenyl)-2-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
CID 40975116
(5R)-5-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 7171016

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[4-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[4-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]methyl]piperazin-1-yl]acetamide (CID 30722022) is N-(2,3-dimethylphenyl)-2-[4-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[4-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[4-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]methyl]piperazin-1-yl]acetamide is Cc1cccc(NC(=O)CN2CCN(CN3C(=O)N[C@@](C)(CCc4ccccc4)C3=O)CC2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[4-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]methyl]piperazin-1-yl]acetamide?
The InChIKey is FICLIVRIAAKSBV-MHZLTWQESA-N. The full InChI is InChI=1S/C27H35N5O3/c1-20-8-7-11-23(21(20)2)28-24(33)18-30-14-16-31(17-15-30)19-32-25(34)27(3,29-26(32)35)13-12-22-9-5-4-6-10-22/h4-11H,12-19H2,1-3H3,(H,28,33)(H,29,35)/t27-/m0/s1.
What are the key properties of N-(2,3-dimethylphenyl)-2-[4-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]methyl]piperazin-1-yl]acetamide?
N-(2,3-dimethylphenyl)-2-[4-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]methyl]piperazin-1-yl]acetamide has a molecular weight of 477.61 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[4-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 30722022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).