methyl 2-[4-[4-(C-ethoxycarbonimidoyl)phenyl]-4-methyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetate

C27H27N3O5 — CID 57004759

IUPACmethyl 2-[4-[4-(C-ethoxycarbonimidoyl)phenyl]-4-methyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetate
SMILES[H]/N=C(\OCC)c1ccc(C2(C)C(=O)N(CC(=O)OC)C(=O)N2Cc2ccc3ccccc3c2)cc1
InChIInChI=1S/C27H27N3O5/c1-4-35-24(28)20-11-13-22(14-12-20)27(2)25(32)29(17-23(31)34-3)26(33)30(27)16-18-9-10-19-7-5-6-8-21(19)15-18/h5-15,28H,4,16-17H2,1-3H3/b28-24-
InChIKeyIGJCZVAMJKDHQT-COOPMVRXSA-N
MW473.53 g/mol
LogP4.05
Rot. Bonds7

About methyl 2-[4-[4-(C-ethoxycarbonimidoyl)phenyl]-4-methyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetate

methyl 2-[4-[4-(C-ethoxycarbonimidoyl)phenyl]-4-methyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetate (PubChem CID 57004759) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is methyl 2-[4-[4-(C-ethoxycarbonimidoyl)phenyl]-4-methyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(C-ethoxycarbonimidoyl)phenyl]-4-methyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetate
PubChem CID57004759
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Namemethyl 2-[4-[4-(C-ethoxycarbonimidoyl)phenyl]-4-methyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetate
SMILES[H]/N=C(\OCC)c1ccc(C2(C)C(=O)N(CC(=O)OC)C(=O)N2Cc2ccc3ccccc3c2)cc1
InChIInChI=1S/C27H27N3O5/c1-4-35-24(28)20-11-13-22(14-12-20)27(2)25(32)29(17-23(31)34-3)26(33)30(27)16-18-9-10-19-7-5-6-8-21(19)15-18/h5-15,28H,4,16-17H2,1-3H3/b28-24-
InChIKeyIGJCZVAMJKDHQT-COOPMVRXSA-N
XLogP4.05
TPSA100.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-(C-ethoxycarbonimidoyl)phenyl]-4-methyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 19600585
7-[(3-benzyl-4-methyl-4-naphthalen-2-yl-2,5-dioxoimidazolidin-1-yl)methyl]naphthalene-2-carboximidamide
CID 22136703
7-[[3-[(3-aminophenyl)methyl]-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]naphthalene-2-carboximidamide
CID 10322788
benzyl 2-[(4S)-3-benzyl-4-(4-formylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 86588626
7-[[4-methyl-3-[(2-nitrophenyl)methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]naphthalene-2-carboximidamide
CID 22136692
(3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[4-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-4-methyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid
CID 59037914
2-[3-benzyl-4-(4-formylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 23510007
ethyl 2-[3-(naphthalene-2-carbonyl)-2,4-dioxo-5,5-diphenylimidazolidin-1-yl]acetate
CID 22351184
2-[4-(C-ethoxycarbonimidoyl)phenyl]acetic acid
CID 165357218
methyl 2-[3-(6-bromohexyl)-2,5-dioxo-4,4-diphenylimidazolidin-1-yl]acetate
CID 56934962
(3S)-3-[[2-[3-benzyl-4-[4-[(benzylcarbamoylamino)methyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
CID 59894436
methyl 3-[[(4S)-4-methyl-4-naphthalen-2-yl-2,5-dioxoimidazolidin-1-yl]methyl]benzoate
CID 41135174

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(C-ethoxycarbonimidoyl)phenyl]-4-methyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[4-(C-ethoxycarbonimidoyl)phenyl]-4-methyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetate (CID 57004759) is methyl 2-[4-[4-(C-ethoxycarbonimidoyl)phenyl]-4-methyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[4-(C-ethoxycarbonimidoyl)phenyl]-4-methyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[4-(C-ethoxycarbonimidoyl)phenyl]-4-methyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetate is [H]/N=C(\OCC)c1ccc(C2(C)C(=O)N(CC(=O)OC)C(=O)N2Cc2ccc3ccccc3c2)cc1.
What is the InChIKey of methyl 2-[4-[4-(C-ethoxycarbonimidoyl)phenyl]-4-methyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetate?
The InChIKey is IGJCZVAMJKDHQT-COOPMVRXSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-4-35-24(28)20-11-13-22(14-12-20)27(2)25(32)29(17-23(31)34-3)26(33)30(27)16-18-9-10-19-7-5-6-8-21(19)15-18/h5-15,28H,4,16-17H2,1-3H3/b28-24-.
What are the key properties of methyl 2-[4-[4-(C-ethoxycarbonimidoyl)phenyl]-4-methyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetate?
methyl 2-[4-[4-(C-ethoxycarbonimidoyl)phenyl]-4-methyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetate has a molecular weight of 473.53 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(C-ethoxycarbonimidoyl)phenyl]-4-methyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetate is sourced from PubChem (CID 57004759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).