4-[[(4S)-1-benzyl-3-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]methyl]benzenecarboximidamide

C28H30N4O4 — CID 142628845

IUPAC4-[[(4S)-1-benzyl-3-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C[C@H]2C(=O)N(Cc3ccccc3)C(=O)N2Cc2ccc(OC)c(C)c2OC)cc1
InChIInChI=1S/C28H30N4O4/c1-18-24(35-2)14-13-22(25(18)36-3)17-31-23(15-19-9-11-21(12-10-19)26(29)30)27(33)32(28(31)34)16-20-7-5-4-6-8-20/h4-14,23H,15-17H2,1-3H3,(H3,29,30)/t23-/m0/s1
InChIKeyKASCCTVBMVQWCN-QHCPKHFHSA-N
MW486.57 g/mol
LogP3.87
Rot. Bonds9

About 4-[[(4S)-1-benzyl-3-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]methyl]benzenecarboximidamide

4-[[(4S)-1-benzyl-3-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]methyl]benzenecarboximidamide (PubChem CID 142628845) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is 4-[[(4S)-1-benzyl-3-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[(4S)-1-benzyl-3-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]methyl]benzenecarboximidamide
PubChem CID142628845
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Name4-[[(4S)-1-benzyl-3-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C[C@H]2C(=O)N(Cc3ccccc3)C(=O)N2Cc2ccc(OC)c(C)c2OC)cc1
InChIInChI=1S/C28H30N4O4/c1-18-24(35-2)14-13-22(25(18)36-3)17-31-23(15-19-9-11-21(12-10-19)26(29)30)27(33)32(28(31)34)16-20-7-5-4-6-8-20/h4-14,23H,15-17H2,1-3H3,(H3,29,30)/t23-/m0/s1
InChIKeyKASCCTVBMVQWCN-QHCPKHFHSA-N
XLogP3.87
TPSA108.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-benzyl-2-[(4-methoxyphenyl)methyl]-3,6-dioxopiperazin-1-yl]-N-[(4-carbamimidoyl-2-chlorophenyl)methyl]acetamide
CID 70094225
(5S)-1-(1,3-benzodioxol-5-ylmethyl)-3,5-dibenzylimidazolidine-2,4-dione
CID 142653839
4-[4-benzyl-3-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]benzoic acid
CID 57422389
(5S)-5-benzyl-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidine-2,4-dione
CID 10623254
4-[(2-methylphenyl)methyl]benzenecarboximidamide
CID 54485744
3-benzyl-4-[(4-methoxyphenyl)methyl]-1-methylpiperazine-2,5-dione
CID 171320911
ethyl 4-benzyl-1-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate
CID 10162539
(3S)-3-benzyl-4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-2-one
CID 77094113
methyl 2-[3-benzyl-5-(2-methylpropyl)-2,4-dioxoimidazolidin-1-yl]acetate
CID 142133689
4-(2-methoxyphenyl)benzenecarboximidamide
CID 82287821
(3S)-3-benzyl-4-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-methylpiperazine-2,5-dione
CID 165427693
propan-2-yl (2S,5Z)-4-benzyl-3-oxo-2-[(2,4,5-trimethoxy-3-methylphenyl)methyl]-5-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]piperazine-1-carboxylate
CID 102575850

Frequently Asked Questions

What is the IUPAC name of 4-[[(4S)-1-benzyl-3-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]methyl]benzenecarboximidamide?
The IUPAC name of 4-[[(4S)-1-benzyl-3-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]methyl]benzenecarboximidamide (CID 142628845) is 4-[[(4S)-1-benzyl-3-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[[(4S)-1-benzyl-3-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 4-[[(4S)-1-benzyl-3-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(C[C@H]2C(=O)N(Cc3ccccc3)C(=O)N2Cc2ccc(OC)c(C)c2OC)cc1.
What is the InChIKey of 4-[[(4S)-1-benzyl-3-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]methyl]benzenecarboximidamide?
The InChIKey is KASCCTVBMVQWCN-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-18-24(35-2)14-13-22(25(18)36-3)17-31-23(15-19-9-11-21(12-10-19)26(29)30)27(33)32(28(31)34)16-20-7-5-4-6-8-20/h4-14,23H,15-17H2,1-3H3,(H3,29,30)/t23-/m0/s1.
What are the key properties of 4-[[(4S)-1-benzyl-3-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]methyl]benzenecarboximidamide?
4-[[(4S)-1-benzyl-3-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]methyl]benzenecarboximidamide has a molecular weight of 486.57 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S)-1-benzyl-3-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 142628845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).