methyl 4-[[2-butyl-5-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate;hydrochloride

C20H23ClN4O4 — CID 19086238

IUPACmethyl 4-[[2-butyl-5-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate;hydrochloride
SMILESCCCCc1ncc(/C=C2\NC(=O)NC2=O)n1Cc1ccc(C(=O)OC)cc1.Cl
InChIInChI=1S/C20H22N4O4.ClH/c1-3-4-5-17-21-11-15(10-16-18(25)23-20(27)22-16)24(17)12-13-6-8-14(9-7-13)19(26)28-2;/h6-11H,3-5,12H2,1-2H3,(H2,22,23,25,27);1H/b16-10-;
InChIKeyKRGDHABHDWBWMV-HYMQDMCPSA-N
MW418.88 g/mol
LogP2.66
Rot. Bonds7

About methyl 4-[[2-butyl-5-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate;hydrochloride

methyl 4-[[2-butyl-5-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate;hydrochloride (PubChem CID 19086238) has the molecular formula C20H23ClN4O4 and a molecular weight of 418.88 g/mol. Its IUPAC name is methyl 4-[[2-butyl-5-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[[2-butyl-5-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate;hydrochloride
PubChem CID19086238
Molecular FormulaC20H23ClN4O4
Molecular Weight418.88 g/mol
Exact Mass418.14
IUPAC Namemethyl 4-[[2-butyl-5-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate;hydrochloride
SMILESCCCCc1ncc(/C=C2\NC(=O)NC2=O)n1Cc1ccc(C(=O)OC)cc1.Cl
InChIInChI=1S/C20H22N4O4.ClH/c1-3-4-5-17-21-11-15(10-16-18(25)23-20(27)22-16)24(17)12-13-6-8-14(9-7-13)19(26)28-2;/h6-11H,3-5,12H2,1-2H3,(H2,22,23,25,27);1H/b16-10-;
InChIKeyKRGDHABHDWBWMV-HYMQDMCPSA-N
XLogP2.66
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[[2-butyl-5-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate;hydrochloride with MolForge

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Related Compounds

methyl 4-[[2-butyl-5-[(Z)-(1-butyl-2,5-dioxo-3-pentylimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate
CID 10413944
(E)-2-benzyl-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]prop-2-enoic acid
CID 67849095
methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;hydrochloride
CID 19919840
methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;hydrochloride
CID 67806015
4-[[2-butyl-5-[(Z)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid
CID 10342301
methyl 4-[[2-butyl-5-[(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]-3-chlorobenzoate
CID 67787053
methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
CID 67787506
4-[[2-butyl-5-[(2,5-dioxo-3-phenylimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid
CID 54024862
methyl 4-[[2-butyl-5-[[1-(hydroxymethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;dihydrochloride
CID 67786947
methyl 4-[[2-butyl-5-[(E)-[1-butyl-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
CID 67787078
methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
CID 10256564
methyl 4-[[2-butyl-5-[(E)-[3-butyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
CID 67786571

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-butyl-5-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[[2-butyl-5-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate;hydrochloride (CID 19086238) is methyl 4-[[2-butyl-5-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[[2-butyl-5-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[[2-butyl-5-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate;hydrochloride is CCCCc1ncc(/C=C2\NC(=O)NC2=O)n1Cc1ccc(C(=O)OC)cc1.Cl.
What is the InChIKey of methyl 4-[[2-butyl-5-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate;hydrochloride?
The InChIKey is KRGDHABHDWBWMV-HYMQDMCPSA-N. The full InChI is InChI=1S/C20H22N4O4.ClH/c1-3-4-5-17-21-11-15(10-16-18(25)23-20(27)22-16)24(17)12-13-6-8-14(9-7-13)19(26)28-2;/h6-11H,3-5,12H2,1-2H3,(H2,22,23,25,27);1H/b16-10-;.
What are the key properties of methyl 4-[[2-butyl-5-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate;hydrochloride?
methyl 4-[[2-butyl-5-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate;hydrochloride has a molecular weight of 418.88 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-butyl-5-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate;hydrochloride is sourced from PubChem (CID 19086238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).