methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;hydrochloride

C35H39ClN4O4 — CID 67806015

IUPACmethyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;hydrochloride
SMILESCCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccc3ccccc3c2)n1Cc1ccc(C(=O)OC)cc1.Cl
InChIInChI=1S/C35H38N4O4.ClH/c1-4-6-12-32-36-22-30(38(32)23-25-13-17-28(18-14-25)34(41)43-3)21-31-33(40)37(19-7-5-2)35(42)39(31)24-26-15-16-27-10-8-9-11-29(27)20-26;/h8-11,13-18,20-22H,4-7,12,19,23-24H2,1-3H3;1H/b31-21-;
InChIKeyZADXBTROHQDHJB-ITAKFYBTSA-N
MW615.17 g/mol
LogP7.24
Rot. Bonds12

About methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;hydrochloride

methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;hydrochloride (PubChem CID 67806015) has the molecular formula C35H39ClN4O4 and a molecular weight of 615.17 g/mol. Its IUPAC name is methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;hydrochloride
PubChem CID67806015
Molecular FormulaC35H39ClN4O4
Molecular Weight615.17 g/mol
Exact Mass614.27
IUPAC Namemethyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;hydrochloride
SMILESCCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccc3ccccc3c2)n1Cc1ccc(C(=O)OC)cc1.Cl
InChIInChI=1S/C35H38N4O4.ClH/c1-4-6-12-32-36-22-30(38(32)23-25-13-17-28(18-14-25)34(41)43-3)21-31-33(40)37(19-7-5-2)35(42)39(31)24-26-15-16-27-10-8-9-11-29(27)20-26;/h8-11,13-18,20-22H,4-7,12,19,23-24H2,1-3H3;1H/b31-21-;
InChIKeyZADXBTROHQDHJB-ITAKFYBTSA-N
XLogP7.24
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.17
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
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-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
CID 67787506
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)-[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-[(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
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-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate;hydrochloride
CID 19086238
(E)-2-benzyl-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]prop-2-enoic acid
CID 67849095
4-[[5-[(E)-(3-butyl-1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-propylimidazol-1-yl]methyl]benzoic acid
CID 67842204
methyl 4-[[2-butyl-5-[(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]-3-chlorobenzoate
CID 67787053
4-[[2-butyl-5-[(Z)-[1-(methoxymethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid
CID 19086221

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;hydrochloride?
The IUPAC name of 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) is methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;hydrochloride is CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccc3ccccc3c2)n1Cc1ccc(C(=O)OC)cc1.Cl.
What is the InChIKey of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;hydrochloride?
The InChIKey is ZADXBTROHQDHJB-ITAKFYBTSA-N. The full InChI is InChI=1S/C35H38N4O4.ClH/c1-4-6-12-32-36-22-30(38(32)23-25-13-17-28(18-14-25)34(41)43-3)21-31-33(40)37(19-7-5-2)35(42)39(31)24-26-15-16-27-10-8-9-11-29(27)20-26;/h8-11,13-18,20-22H,4-7,12,19,23-24H2,1-3H3;1H/b31-21-;.
What are the key properties of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;hydrochloride?
methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;hydrochloride has a molecular weight of 615.17 g/mol, XLogP of 7.24, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;hydrochloride is sourced from PubChem (CID 67806015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).